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

C17H14N4O4S — CID 8747992

IUPAC4-amino-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
SMILESCOc1ccc(-c2csc(NC(=O)c3ccc(N)c([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C17H14N4O4S/c1-25-12-5-2-10(3-6-12)14-9-26-17(19-14)20-16(22)11-4-7-13(18)15(8-11)21(23)24/h2-9H,18H2,1H3,(H,19,20,22)
InChIKeyIQRQEDBAZGCJFF-UHFFFAOYSA-N
MW370.39 g/mol
LogP3.56
Rot. Bonds5

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

4-amino-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide (PubChem CID 8747992) has the molecular formula C17H14N4O4S and a molecular weight of 370.39 g/mol. Its IUPAC name is 4-amino-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-amino-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
PubChem CID8747992
Molecular FormulaC17H14N4O4S
Molecular Weight370.39 g/mol
Exact Mass370.07
IUPAC Name4-amino-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
SMILESCOc1ccc(-c2csc(NC(=O)c3ccc(N)c([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C17H14N4O4S/c1-25-12-5-2-10(3-6-12)14-9-26-17(19-14)20-16(22)11-4-7-13(18)15(8-11)21(23)24/h2-9H,18H2,1H3,(H,19,20,22)
InChIKeyIQRQEDBAZGCJFF-UHFFFAOYSA-N
XLogP3.56
TPSA120.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(methylamino)-3-nitrobenzamide
CID 8747800
4-methoxy-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-nitrobenzamide
CID 23849497
4-methoxy-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-nitrobenzamide
CID 7917259
5-methoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 47846073
3-methoxy-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 134041751
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide
CID 19177611
3,4-difluoro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 30435747
[4-[4-amino-3-[(4-methoxybenzoyl)amino]phenyl]-1,3-thiazol-2-yl]carbamic acid
CID 87194810
4-chloro-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 2314903
methyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate
CID 4169959
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 17403542
2,4-dimethoxy-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 1049837

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide?
The IUPAC name of 4-amino-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide (CID 8747992) is 4-amino-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-amino-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide?
The canonical SMILES for 4-amino-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide is COc1ccc(-c2csc(NC(=O)c3ccc(N)c([N+](=O)[O-])c3)n2)cc1.
What is the InChIKey of 4-amino-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide?
The InChIKey is IQRQEDBAZGCJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4S/c1-25-12-5-2-10(3-6-12)14-9-26-17(19-14)20-16(22)11-4-7-13(18)15(8-11)21(23)24/h2-9H,18H2,1H3,(H,19,20,22).
What are the key properties of 4-amino-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide?
4-amino-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide has a molecular weight of 370.39 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 8747992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).