2-anilino-N-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxamide

C23H18N4O4S — CID 3919463

IUPAC2-anilino-N-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(NC(=O)c2sc(Nc3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H18N4O4S/c1-31-19-13-9-17(10-14-19)24-22(28)21-20(15-7-11-18(12-8-15)27(29)30)26-23(32-21)25-16-5-3-2-4-6-16/h2-14H,1H3,(H,24,28)(H,25,26)
InChIKeyNVUKHDUGYHKGKG-UHFFFAOYSA-N
MW446.49 g/mol
LogP5.72
Rot. Bonds7

About 2-anilino-N-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxamide

2-anilino-N-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxamide (PubChem CID 3919463) has the molecular formula C23H18N4O4S and a molecular weight of 446.49 g/mol. Its IUPAC name is 2-anilino-N-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-anilino-N-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxamide
PubChem CID3919463
Molecular FormulaC23H18N4O4S
Molecular Weight446.49 g/mol
Exact Mass446.10
IUPAC Name2-anilino-N-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(NC(=O)c2sc(Nc3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H18N4O4S/c1-31-19-13-9-17(10-14-19)24-22(28)21-20(15-7-11-18(12-8-15)27(29)30)26-23(32-21)25-16-5-3-2-4-6-16/h2-14H,1H3,(H,24,28)(H,25,26)
InChIKeyNVUKHDUGYHKGKG-UHFFFAOYSA-N
XLogP5.72
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.49
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-(4-methoxyanilino)-N-(3-methoxyphenyl)-4-phenyl-1,3-thiazole-5-carboxamide
CID 2360763
N-(4-methoxyphenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 70694214
2-chloro-N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 2257408
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159
N-[5-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-yl]-4-methylbenzamide
CID 2279983
2-anilino-4-phenyl-N-pyridin-1-ium-3-yl-1,3-thiazole-5-carboxamide
CID 5049525
2-amino-N-(4-methoxy-3-nitrophenyl)-4-phenyl-1,3-thiazole-5-carboxamide
CID 39115643
4-(4-methoxyphenyl)-2-methyl-5-nitro-N,6-diphenylpyridine-3-carboxamide
CID 171904998
N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide
CID 124544358
2-[4-(4-methoxyphenyl)-2-(4-methylanilino)-1,3-thiazol-5-yl]acetic acid
CID 3145343
2-amino-N-(2-chlorophenyl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxamide
CID 1069355
2-(4-fluoroanilino)-4-methyl-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide
CID 30142383

Frequently Asked Questions

What is the IUPAC name of 2-anilino-N-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-anilino-N-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxamide (CID 3919463) is 2-anilino-N-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-anilino-N-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-anilino-N-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxamide is COc1ccc(NC(=O)c2sc(Nc3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-anilino-N-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxamide?
The InChIKey is NVUKHDUGYHKGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O4S/c1-31-19-13-9-17(10-14-19)24-22(28)21-20(15-7-11-18(12-8-15)27(29)30)26-23(32-21)25-16-5-3-2-4-6-16/h2-14H,1H3,(H,24,28)(H,25,26).
What are the key properties of 2-anilino-N-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxamide?
2-anilino-N-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 446.49 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-N-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 3919463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).