5-amino-N-tert-butyl-2-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]benzenesulfonamide;ethyl N-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]carbamate;ethyl N-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]carbamate;ethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate;ethyl carbonochloridate;2-isothiocyanatopropane

C96H115ClN18O20S10 — CID 160798122

IUPAC5-amino-N-tert-butyl-2-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]benzenesulfonamide;ethyl N-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]carbamate;ethyl N-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]carbamate;ethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate;ethyl carbonochloridate;2-isothiocyanatopropane
SMILESCC(C)(C)NS(=O)(=O)c1cc(N)ccc1-c1cnc(-c2ccc([N+](=O)[O-])cc2)s1.CC(C)N=C=S.CCOC(=O)Cl.CCOC(=O)Nc1ccc(-c2cnc(-c3ccc(N)cc3)s2)c(S(=O)(=O)NC(C)(C)C)c1.CCOC(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=S)NC(C)C)cc3)s2)c(S(=O)(=O)NC(C)(C)C)c1.CCOC(=O)Nc1ccc(-c2cnc(-c3ccc([N+](=O)[O-])cc3)s2)c(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C26H33N5O4S3.C22H24N4O6S2.C22H26N4O4S2.C19H20N4O4S2.C4H7NS.C3H5ClO2/c1-7-35-25(32)30-19-12-13-20(22(14-19)38(33,34)31-26(4,5)6)21-15-27-23(37-21)17-8-10-18(11-9-17)29-24(36)28-16(2)3;1-5-32-21(27)24-15-8-11-17(19(12-15)34(30,31)25-22(2,3)4)18-13-23-20(33-18)14-6-9-16(10-7-14)26(28)29;1-5-30-21(27)25-16-10-11-17(19(12-16)32(28,29)26-22(2,3)4)18-13-24-20(31-18)14-6-8-15(23)9-7-14;1-19(2,3)22-29(26,27)17-10-13(20)6-9-15(17)16-11-21-18(28-16)12-4-7-14(8-5-12)23(24)25;1-4(2)5-3-6;1-2-6-3(4)5/h8-16,31H,7H2,1-6H3,(H,30,32)(H2,28,29,36);6-13,25H,5H2,1-4H3,(H,24,27);6-13,26H,5,23H2,1-4H3,(H,25,27);4-11,22H,20H2,1-3H3;4H,1-2H3;2H2,1H3
InChIKeySCRZRYXPKPAHBG-UHFFFAOYSA-N
MW2197.20 g/mol
LogP22.48
Rot. Bonds28

About 5-amino-N-tert-butyl-2-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]benzenesulfonamide;ethyl N-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]carbamate;ethyl N-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]carbamate;ethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate;ethyl carbonochloridate;2-isothiocyanatopropane

5-amino-N-tert-butyl-2-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]benzenesulfonamide;ethyl N-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]carbamate;ethyl N-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]carbamate;ethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate;ethyl carbonochloridate;2-isothiocyanatopropane (PubChem CID 160798122) has the molecular formula C96H115ClN18O20S10 and a molecular weight of 2197.20 g/mol. Its IUPAC name is 5-amino-N-tert-butyl-2-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]benzenesulfonamide;ethyl N-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]carbamate;ethyl N-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]carbamate;ethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate;ethyl carbonochloridate;2-isothiocyanatopropane.

Molecular Properties

Compound Name5-amino-N-tert-butyl-2-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]benzenesulfonamide;ethyl N-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]carbamate;ethyl N-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]carbamate;ethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate;ethyl carbonochloridate;2-isothiocyanatopropane
PubChem CID160798122
Molecular FormulaC96H115ClN18O20S10
Molecular Weight2197.20 g/mol
Exact Mass2194.54
IUPAC Name5-amino-N-tert-butyl-2-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]benzenesulfonamide;ethyl N-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]carbamate;ethyl N-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]carbamate;ethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate;ethyl carbonochloridate;2-isothiocyanatopropane
SMILESCC(C)(C)NS(=O)(=O)c1cc(N)ccc1-c1cnc(-c2ccc([N+](=O)[O-])cc2)s1.CC(C)N=C=S.CCOC(=O)Cl.CCOC(=O)Nc1ccc(-c2cnc(-c3ccc(N)cc3)s2)c(S(=O)(=O)NC(C)(C)C)c1.CCOC(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=S)NC(C)C)cc3)s2)c(S(=O)(=O)NC(C)(C)C)c1.CCOC(=O)Nc1ccc(-c2cnc(-c3ccc([N+](=O)[O-])cc3)s2)c(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C26H33N5O4S3.C22H24N4O6S2.C22H26N4O4S2.C19H20N4O4S2.C4H7NS.C3H5ClO2/c1-7-35-25(32)30-19-12-13-20(22(14-19)38(33,34)31-26(4,5)6)21-15-27-23(37-21)17-8-10-18(11-9-17)29-24(36)28-16(2)3;1-5-32-21(27)24-15-8-11-17(19(12-15)34(30,31)25-22(2,3)4)18-13-23-20(33-18)14-6-9-16(10-7-14)26(28)29;1-5-30-21(27)25-16-10-11-17(19(12-16)32(28,29)26-22(2,3)4)18-13-24-20(31-18)14-6-8-15(23)9-7-14;1-19(2,3)22-29(26,27)17-10-13(20)6-9-15(17)16-11-21-18(28-16)12-4-7-14(8-5-12)23(24)25;1-4(2)5-3-6;1-2-6-3(4)5/h8-16,31H,7H2,1-6H3,(H,30,32)(H2,28,29,36);6-13,25H,5H2,1-4H3,(H,24,27);6-13,26H,5,23H2,1-4H3,(H,25,27);4-11,22H,20H2,1-3H3;4H,1-2H3;2H2,1H3
InChIKeySCRZRYXPKPAHBG-UHFFFAOYSA-N
XLogP22.48
TPSA552.27 Ų
H-Bond Donors11
H-Bond Acceptors33
Rotatable Bonds28
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002197.20
LogP ≤ 522.48
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate
CID 137411908
ethyl N-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]carbamate
CID 137411912
5-amino-N-tert-butyl-2-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]benzenesulfonamide
CID 137408563
(4-nitrophenyl) N-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]carbamate
CID 142516803
isothiocyanatomethylbenzene;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[4-(benzylcarbamothioylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
CID 159493314
N-[3-(tert-butylsulfamoyl)-4-[5-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-2-yl]phenyl]acetamide
CID 137411781
3-(aminomethyl)aniline;propan-2-yl N-[4-[5-[4-[(3-aminophenyl)methylcarbamoylamino]-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
CID 157379089
(4-nitrophenyl) carbonochloridate;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate
CID 162067569
propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(phenylmethoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
CID 137411872
5-amino-2-(2-bromo-1,3-thiazol-5-yl)-N-tert-butylbenzenesulfonamide;propan-2-yl N-[3-(tert-butylsulfamoyl)-4-(2-methyl-1,3-thiazol-5-yl)phenyl]carbamate;propan-2-yl carbonochloridate
CID 159403863
methyl (2S)-2-[[5-acetamido-2-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropanoate
CID 137412031
1-[4-[5-[4-(3-benzyl-2-oxoimidazolidin-1-yl)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]-3-propan-2-ylthiourea
CID 137412027

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-tert-butyl-2-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]benzenesulfonamide;ethyl N-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]carbamate;ethyl N-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]carbamate;ethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate;ethyl carbonochloridate;2-isothiocyanatopropane?
The IUPAC name of 5-amino-N-tert-butyl-2-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]benzenesulfonamide;ethyl N-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]carbamate;ethyl N-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]carbamate;ethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate;ethyl carbonochloridate;2-isothiocyanatopropane (CID 160798122) is 5-amino-N-tert-butyl-2-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]benzenesulfonamide;ethyl N-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]carbamate;ethyl N-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]carbamate;ethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate;ethyl carbonochloridate;2-isothiocyanatopropane.
What is the SMILES notation for 5-amino-N-tert-butyl-2-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]benzenesulfonamide;ethyl N-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]carbamate;ethyl N-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]carbamate;ethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate;ethyl carbonochloridate;2-isothiocyanatopropane?
The canonical SMILES for 5-amino-N-tert-butyl-2-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]benzenesulfonamide;ethyl N-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]carbamate;ethyl N-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]carbamate;ethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate;ethyl carbonochloridate;2-isothiocyanatopropane is CC(C)(C)NS(=O)(=O)c1cc(N)ccc1-c1cnc(-c2ccc([N+](=O)[O-])cc2)s1.CC(C)N=C=S.CCOC(=O)Cl.CCOC(=O)Nc1ccc(-c2cnc(-c3ccc(N)cc3)s2)c(S(=O)(=O)NC(C)(C)C)c1.CCOC(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=S)NC(C)C)cc3)s2)c(S(=O)(=O)NC(C)(C)C)c1.CCOC(=O)Nc1ccc(-c2cnc(-c3ccc([N+](=O)[O-])cc3)s2)c(S(=O)(=O)NC(C)(C)C)c1.
What is the InChIKey of 5-amino-N-tert-butyl-2-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]benzenesulfonamide;ethyl N-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]carbamate;ethyl N-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]carbamate;ethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate;ethyl carbonochloridate;2-isothiocyanatopropane?
The InChIKey is SCRZRYXPKPAHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4S3.C22H24N4O6S2.C22H26N4O4S2.C19H20N4O4S2.C4H7NS.C3H5ClO2/c1-7-35-25(32)30-19-12-13-20(22(14-19)38(33,34)31-26(4,5)6)21-15-27-23(37-21)17-8-10-18(11-9-17)29-24(36)28-16(2)3;1-5-32-21(27)24-15-8-11-17(19(12-15)34(30,31)25-22(2,3)4)18-13-23-20(33-18)14-6-9-16(10-7-14)26(28)29;1-5-30-21(27)25-16-10-11-17(19(12-16)32(28,29)26-22(2,3)4)18-13-24-20(31-18)14-6-8-15(23)9-7-14;1-19(2,3)22-29(26,27)17-10-13(20)6-9-15(17)16-11-21-18(28-16)12-4-7-14(8-5-12)23(24)25;1-4(2)5-3-6;1-2-6-3(4)5/h8-16,31H,7H2,1-6H3,(H,30,32)(H2,28,29,36);6-13,25H,5H2,1-4H3,(H,24,27);6-13,26H,5,23H2,1-4H3,(H,25,27);4-11,22H,20H2,1-3H3;4H,1-2H3;2H2,1H3.
What are the key properties of 5-amino-N-tert-butyl-2-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]benzenesulfonamide;ethyl N-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]carbamate;ethyl N-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]carbamate;ethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate;ethyl carbonochloridate;2-isothiocyanatopropane?
5-amino-N-tert-butyl-2-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]benzenesulfonamide;ethyl N-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]carbamate;ethyl N-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]carbamate;ethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate;ethyl carbonochloridate;2-isothiocyanatopropane has a molecular weight of 2197.20 g/mol, XLogP of 22.48, 28 rotatable bonds, 11 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-tert-butyl-2-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]benzenesulfonamide;ethyl N-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]carbamate;ethyl N-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]carbamate;ethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate;ethyl carbonochloridate;2-isothiocyanatopropane is sourced from PubChem (CID 160798122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).