N-[4-[[2-amino-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]methanesulfonamide;tert-butyl N-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-(3-chlorophenyl)-5-fluoro-6-[[4-(methanesulfonamido)phenyl]methyl]-1,3-benzothiazol-2-yl]carbamate;iodomethane;methanesulfonyl chloride

C74H71Cl4F3IN9O10S6 — CID 158490929

IUPACN-[4-[[2-amino-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]methanesulfonamide;tert-butyl N-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-(3-chlorophenyl)-5-fluoro-6-[[4-(methanesulfonamido)phenyl]methyl]-1,3-benzothiazol-2-yl]carbamate;iodomethane;methanesulfonyl chloride
SMILESCC(C)(C)OC(=O)Nc1nc2c(-c3cccc(Cl)c3)c(F)c(Cc3ccc(N)cc3)cc2s1.CC(C)(C)OC(=O)Nc1nc2c(-c3cccc(Cl)c3)c(F)c(Cc3ccc(NS(C)(=O)=O)cc3)cc2s1.CI.CS(=O)(=O)Cl.CS(=O)(=O)Nc1ccc(Cc2cc3sc(N)nc3c(-c3cccc(Cl)c3)c2F)cc1
InChIInChI=1S/C26H25ClFN3O4S2.C25H23ClFN3O2S.C21H17ClFN3O2S2.CH3ClO2S.CH3I/c1-26(2,3)35-25(32)30-24-29-23-20(36-24)14-17(22(28)21(23)16-6-5-7-18(27)13-16)12-15-8-10-19(11-9-15)31-37(4,33)34;1-25(2,3)32-24(31)30-23-29-22-19(33-23)13-16(11-14-7-9-18(28)10-8-14)21(27)20(22)15-5-4-6-17(26)12-15;1-30(27,28)26-16-7-5-12(6-8-16)9-14-11-17-20(25-21(24)29-17)18(19(14)23)13-3-2-4-15(22)10-13;1-5(2,3)4;1-2/h5-11,13-14,31H,12H2,1-4H3,(H,29,30,32);4-10,12-13H,11,28H2,1-3H3,(H,29,30,31);2-8,10-11,26H,9H2,1H3,(H2,24,25);1H3;1H3
InChIKeyHIRMHRTZPILXJL-UHFFFAOYSA-N
MW1764.55 g/mol
LogP20.88
Rot. Bonds15

About N-[4-[[2-amino-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]methanesulfonamide;tert-butyl N-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-(3-chlorophenyl)-5-fluoro-6-[[4-(methanesulfonamido)phenyl]methyl]-1,3-benzothiazol-2-yl]carbamate;iodomethane;methanesulfonyl chloride

N-[4-[[2-amino-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]methanesulfonamide;tert-butyl N-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-(3-chlorophenyl)-5-fluoro-6-[[4-(methanesulfonamido)phenyl]methyl]-1,3-benzothiazol-2-yl]carbamate;iodomethane;methanesulfonyl chloride (PubChem CID 158490929) has the molecular formula C74H71Cl4F3IN9O10S6 and a molecular weight of 1764.55 g/mol. Its IUPAC name is N-[4-[[2-amino-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]methanesulfonamide;tert-butyl N-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-(3-chlorophenyl)-5-fluoro-6-[[4-(methanesulfonamido)phenyl]methyl]-1,3-benzothiazol-2-yl]carbamate;iodomethane;methanesulfonyl chloride.

Molecular Properties

Compound NameN-[4-[[2-amino-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]methanesulfonamide;tert-butyl N-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-(3-chlorophenyl)-5-fluoro-6-[[4-(methanesulfonamido)phenyl]methyl]-1,3-benzothiazol-2-yl]carbamate;iodomethane;methanesulfonyl chloride
PubChem CID158490929
Molecular FormulaC74H71Cl4F3IN9O10S6
Molecular Weight1764.55 g/mol
Exact Mass1761.14
IUPAC NameN-[4-[[2-amino-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]methanesulfonamide;tert-butyl N-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-(3-chlorophenyl)-5-fluoro-6-[[4-(methanesulfonamido)phenyl]methyl]-1,3-benzothiazol-2-yl]carbamate;iodomethane;methanesulfonyl chloride
SMILESCC(C)(C)OC(=O)Nc1nc2c(-c3cccc(Cl)c3)c(F)c(Cc3ccc(N)cc3)cc2s1.CC(C)(C)OC(=O)Nc1nc2c(-c3cccc(Cl)c3)c(F)c(Cc3ccc(NS(C)(=O)=O)cc3)cc2s1.CI.CS(=O)(=O)Cl.CS(=O)(=O)Nc1ccc(Cc2cc3sc(N)nc3c(-c3cccc(Cl)c3)c2F)cc1
InChIInChI=1S/C26H25ClFN3O4S2.C25H23ClFN3O2S.C21H17ClFN3O2S2.CH3ClO2S.CH3I/c1-26(2,3)35-25(32)30-24-29-23-20(36-24)14-17(22(28)21(23)16-6-5-7-18(27)13-16)12-15-8-10-19(11-9-15)31-37(4,33)34;1-25(2,3)32-24(31)30-23-29-22-19(33-23)13-16(11-14-7-9-18(28)10-8-14)21(27)20(22)15-5-4-6-17(26)12-15;1-30(27,28)26-16-7-5-12(6-8-16)9-14-11-17-20(25-21(24)29-17)18(19(14)23)13-3-2-4-15(22)10-13;1-5(2,3)4;1-2/h5-11,13-14,31H,12H2,1-4H3,(H,29,30,32);4-10,12-13H,11,28H2,1-3H3,(H,29,30,31);2-8,10-11,26H,9H2,1H3,(H2,24,25);1H3;1H3
InChIKeyHIRMHRTZPILXJL-UHFFFAOYSA-N
XLogP20.88
TPSA293.85 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001764.55
LogP ≤ 520.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N-[4-[[2-amino-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]methanesulfonamide;tert-butyl N-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-(3-chlorophenyl)-5-fluoro-6-[[4-(methanesulfonamido)phenyl]methyl]-1,3-benzothiazol-2-yl]carbamate;iodomethane;methanesulfonyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-amino-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]methanesulfonamide;tert-butyl N-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-(3-chlorophenyl)-5-fluoro-6-[[4-(methanesulfonamido)phenyl]methyl]-1,3-benzothiazol-2-yl]carbamate;iodomethane;methanesulfonyl chloride?
The IUPAC name of N-[4-[[2-amino-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]methanesulfonamide;tert-butyl N-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-(3-chlorophenyl)-5-fluoro-6-[[4-(methanesulfonamido)phenyl]methyl]-1,3-benzothiazol-2-yl]carbamate;iodomethane;methanesulfonyl chloride (CID 158490929) is N-[4-[[2-amino-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]methanesulfonamide;tert-butyl N-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-(3-chlorophenyl)-5-fluoro-6-[[4-(methanesulfonamido)phenyl]methyl]-1,3-benzothiazol-2-yl]carbamate;iodomethane;methanesulfonyl chloride.
What is the SMILES notation for N-[4-[[2-amino-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]methanesulfonamide;tert-butyl N-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-(3-chlorophenyl)-5-fluoro-6-[[4-(methanesulfonamido)phenyl]methyl]-1,3-benzothiazol-2-yl]carbamate;iodomethane;methanesulfonyl chloride?
The canonical SMILES for N-[4-[[2-amino-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]methanesulfonamide;tert-butyl N-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-(3-chlorophenyl)-5-fluoro-6-[[4-(methanesulfonamido)phenyl]methyl]-1,3-benzothiazol-2-yl]carbamate;iodomethane;methanesulfonyl chloride is CC(C)(C)OC(=O)Nc1nc2c(-c3cccc(Cl)c3)c(F)c(Cc3ccc(N)cc3)cc2s1.CC(C)(C)OC(=O)Nc1nc2c(-c3cccc(Cl)c3)c(F)c(Cc3ccc(NS(C)(=O)=O)cc3)cc2s1.CI.CS(=O)(=O)Cl.CS(=O)(=O)Nc1ccc(Cc2cc3sc(N)nc3c(-c3cccc(Cl)c3)c2F)cc1.
What is the InChIKey of N-[4-[[2-amino-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]methanesulfonamide;tert-butyl N-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-(3-chlorophenyl)-5-fluoro-6-[[4-(methanesulfonamido)phenyl]methyl]-1,3-benzothiazol-2-yl]carbamate;iodomethane;methanesulfonyl chloride?
The InChIKey is HIRMHRTZPILXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN3O4S2.C25H23ClFN3O2S.C21H17ClFN3O2S2.CH3ClO2S.CH3I/c1-26(2,3)35-25(32)30-24-29-23-20(36-24)14-17(22(28)21(23)16-6-5-7-18(27)13-16)12-15-8-10-19(11-9-15)31-37(4,33)34;1-25(2,3)32-24(31)30-23-29-22-19(33-23)13-16(11-14-7-9-18(28)10-8-14)21(27)20(22)15-5-4-6-17(26)12-15;1-30(27,28)26-16-7-5-12(6-8-16)9-14-11-17-20(25-21(24)29-17)18(19(14)23)13-3-2-4-15(22)10-13;1-5(2,3)4;1-2/h5-11,13-14,31H,12H2,1-4H3,(H,29,30,32);4-10,12-13H,11,28H2,1-3H3,(H,29,30,31);2-8,10-11,26H,9H2,1H3,(H2,24,25);1H3;1H3.
What are the key properties of N-[4-[[2-amino-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]methanesulfonamide;tert-butyl N-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-(3-chlorophenyl)-5-fluoro-6-[[4-(methanesulfonamido)phenyl]methyl]-1,3-benzothiazol-2-yl]carbamate;iodomethane;methanesulfonyl chloride?
N-[4-[[2-amino-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]methanesulfonamide;tert-butyl N-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-(3-chlorophenyl)-5-fluoro-6-[[4-(methanesulfonamido)phenyl]methyl]-1,3-benzothiazol-2-yl]carbamate;iodomethane;methanesulfonyl chloride has a molecular weight of 1764.55 g/mol, XLogP of 20.88, 15 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-amino-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]methanesulfonamide;tert-butyl N-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-(3-chlorophenyl)-5-fluoro-6-[[4-(methanesulfonamido)phenyl]methyl]-1,3-benzothiazol-2-yl]carbamate;iodomethane;methanesulfonyl chloride is sourced from PubChem (CID 158490929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).