4-bromo-N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide

C17H11BrClN3O4S — CID 16797086

IUPAC4-bromo-N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
SMILESCOc1ccc(-c2csc(NC(=O)c3ccc(Br)c([N+](=O)[O-])c3)n2)cc1Cl
InChIInChI=1S/C17H11BrClN3O4S/c1-26-15-5-3-9(6-12(15)19)13-8-27-17(20-13)21-16(23)10-2-4-11(18)14(7-10)22(24)25/h2-8H,1H3,(H,20,21,23)
InChIKeyNKABKWCFJNXBCE-UHFFFAOYSA-N
MW468.72 g/mol
LogP5.40
Rot. Bonds5

About 4-bromo-N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide

4-bromo-N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide (PubChem CID 16797086) has the molecular formula C17H11BrClN3O4S and a molecular weight of 468.72 g/mol. Its IUPAC name is 4-bromo-N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-bromo-N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
PubChem CID16797086
Molecular FormulaC17H11BrClN3O4S
Molecular Weight468.72 g/mol
Exact Mass466.93
IUPAC Name4-bromo-N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
SMILESCOc1ccc(-c2csc(NC(=O)c3ccc(Br)c([N+](=O)[O-])c3)n2)cc1Cl
InChIInChI=1S/C17H11BrClN3O4S/c1-26-15-5-3-9(6-12(15)19)13-8-27-17(20-13)21-16(23)10-2-4-11(18)14(7-10)22(24)25/h2-8H,1H3,(H,20,21,23)
InChIKeyNKABKWCFJNXBCE-UHFFFAOYSA-N
XLogP5.40
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.72
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 7583038
3-chloro-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 6491053
4-methoxy-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-nitrobenzamide
CID 7917259
N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-4-nitrobenzamide
CID 60619782
N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide
CID 7603429
N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-benzotriazole-5-carboxamide
CID 41221106
2-chloro-N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 32696321
4-chloro-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 2314903
4-amino-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 8747992
N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 33172817
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-ethoxy-3-nitrobenzamide
CID 1280364
methyl 6-[[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]pyridine-3-carboxylate
CID 32520564

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide?
The IUPAC name of 4-bromo-N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide (CID 16797086) is 4-bromo-N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-bromo-N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide?
The canonical SMILES for 4-bromo-N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide is COc1ccc(-c2csc(NC(=O)c3ccc(Br)c([N+](=O)[O-])c3)n2)cc1Cl.
What is the InChIKey of 4-bromo-N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide?
The InChIKey is NKABKWCFJNXBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrClN3O4S/c1-26-15-5-3-9(6-12(15)19)13-8-27-17(20-13)21-16(23)10-2-4-11(18)14(7-10)22(24)25/h2-8H,1H3,(H,20,21,23).
What are the key properties of 4-bromo-N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide?
4-bromo-N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide has a molecular weight of 468.72 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 16797086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).