(4-nitrophenyl) N-[4-[5-(4-acetamido-2-methylsulfanylphenyl)-1,3-thiazol-2-yl]phenyl]carbamate

C25H20N4O5S2 — CID 142516766

IUPAC(4-nitrophenyl) N-[4-[5-(4-acetamido-2-methylsulfanylphenyl)-1,3-thiazol-2-yl]phenyl]carbamate
SMILESCSc1cc(NC(C)=O)ccc1-c1cnc(-c2ccc(NC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)s1
InChIInChI=1S/C25H20N4O5S2/c1-15(30)27-18-7-12-21(22(13-18)35-2)23-14-26-24(36-23)16-3-5-17(6-4-16)28-25(31)34-20-10-8-19(9-11-20)29(32)33/h3-14H,1-2H3,(H,27,30)(H,28,31)
InChIKeyKZHZYHRUNIMZSM-UHFFFAOYSA-N
MW520.59 g/mol
LogP6.68
Rot. Bonds7

About (4-nitrophenyl) N-[4-[5-(4-acetamido-2-methylsulfanylphenyl)-1,3-thiazol-2-yl]phenyl]carbamate

(4-nitrophenyl) N-[4-[5-(4-acetamido-2-methylsulfanylphenyl)-1,3-thiazol-2-yl]phenyl]carbamate (PubChem CID 142516766) has the molecular formula C25H20N4O5S2 and a molecular weight of 520.59 g/mol. Its IUPAC name is (4-nitrophenyl) N-[4-[5-(4-acetamido-2-methylsulfanylphenyl)-1,3-thiazol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-[4-[5-(4-acetamido-2-methylsulfanylphenyl)-1,3-thiazol-2-yl]phenyl]carbamate
PubChem CID142516766
Molecular FormulaC25H20N4O5S2
Molecular Weight520.59 g/mol
Exact Mass520.09
IUPAC Name(4-nitrophenyl) N-[4-[5-(4-acetamido-2-methylsulfanylphenyl)-1,3-thiazol-2-yl]phenyl]carbamate
SMILESCSc1cc(NC(C)=O)ccc1-c1cnc(-c2ccc(NC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)s1
InChIInChI=1S/C25H20N4O5S2/c1-15(30)27-18-7-12-21(22(13-18)35-2)23-14-26-24(36-23)16-3-5-17(6-4-16)28-25(31)34-20-10-8-19(9-11-20)29(32)33/h3-14H,1-2H3,(H,27,30)(H,28,31)
InChIKeyKZHZYHRUNIMZSM-UHFFFAOYSA-N
XLogP6.68
TPSA123.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.59
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) N-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]carbamate
CID 142516803
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) N-pyridin-4-ylcarbamate
CID 10355188
N-[4-(4-nitrophenoxy)phenyl]acetamide
CID 139084350
(4-nitrophenyl) N-(1,3-benzothiazol-6-yl)carbamate
CID 59671611
(4-nitrophenyl) N-[3-amino-4-(trifluoromethyl)phenyl]carbamate
CID 121257466
(4-nitrophenyl) N-pyrimidin-5-ylcarbamate
CID 59536323
(4-nitrophenyl) N-[4-[tris(4-tert-butylphenyl)methyl]phenyl]carbamate
CID 11411276
N-[4-[(4-nitrophenyl)methoxy]phenyl]acetamide
CID 895335
(4-nitrophenyl) N-[5-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamate
CID 58958448
(4-nitrophenyl) N-[3-(1,2,4-oxadiazol-5-yl)phenyl]carbamate
CID 57265169
[4-[(4-nitrophenoxy)carbonylamino]phenyl]methylcarbamic acid
CID 174223547

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-[4-[5-(4-acetamido-2-methylsulfanylphenyl)-1,3-thiazol-2-yl]phenyl]carbamate?
The IUPAC name of (4-nitrophenyl) N-[4-[5-(4-acetamido-2-methylsulfanylphenyl)-1,3-thiazol-2-yl]phenyl]carbamate (CID 142516766) is (4-nitrophenyl) N-[4-[5-(4-acetamido-2-methylsulfanylphenyl)-1,3-thiazol-2-yl]phenyl]carbamate.
What is the SMILES notation for (4-nitrophenyl) N-[4-[5-(4-acetamido-2-methylsulfanylphenyl)-1,3-thiazol-2-yl]phenyl]carbamate?
The canonical SMILES for (4-nitrophenyl) N-[4-[5-(4-acetamido-2-methylsulfanylphenyl)-1,3-thiazol-2-yl]phenyl]carbamate is CSc1cc(NC(C)=O)ccc1-c1cnc(-c2ccc(NC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)s1.
What is the InChIKey of (4-nitrophenyl) N-[4-[5-(4-acetamido-2-methylsulfanylphenyl)-1,3-thiazol-2-yl]phenyl]carbamate?
The InChIKey is KZHZYHRUNIMZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O5S2/c1-15(30)27-18-7-12-21(22(13-18)35-2)23-14-26-24(36-23)16-3-5-17(6-4-16)28-25(31)34-20-10-8-19(9-11-20)29(32)33/h3-14H,1-2H3,(H,27,30)(H,28,31).
What are the key properties of (4-nitrophenyl) N-[4-[5-(4-acetamido-2-methylsulfanylphenyl)-1,3-thiazol-2-yl]phenyl]carbamate?
(4-nitrophenyl) N-[4-[5-(4-acetamido-2-methylsulfanylphenyl)-1,3-thiazol-2-yl]phenyl]carbamate has a molecular weight of 520.59 g/mol, XLogP of 6.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-[4-[5-(4-acetamido-2-methylsulfanylphenyl)-1,3-thiazol-2-yl]phenyl]carbamate is sourced from PubChem (CID 142516766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).