2-[[4-(6-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]carbamoyl]-4-nitrobenzoic acid

C21H13N3O8S — CID 21205537

IUPAC2-[[4-(6-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]carbamoyl]-4-nitrobenzoic acid
SMILESCOc1ccc2oc(=O)c(-c3csc(NC(=O)c4cc([N+](=O)[O-])ccc4C(=O)O)n3)cc2c1
InChIInChI=1S/C21H13N3O8S/c1-31-12-3-5-17-10(6-12)7-15(20(28)32-17)16-9-33-21(22-16)23-18(25)14-8-11(24(29)30)2-4-13(14)19(26)27/h2-9H,1H3,(H,26,27)(H,22,23,25)
InChIKeyZZQFGNRUYXLREY-UHFFFAOYSA-N
MW467.42 g/mol
LogP3.78
Rot. Bonds6

About 2-[[4-(6-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]carbamoyl]-4-nitrobenzoic acid

2-[[4-(6-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]carbamoyl]-4-nitrobenzoic acid (PubChem CID 21205537) has the molecular formula C21H13N3O8S and a molecular weight of 467.42 g/mol. Its IUPAC name is 2-[[4-(6-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]carbamoyl]-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[4-(6-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]carbamoyl]-4-nitrobenzoic acid
PubChem CID21205537
Molecular FormulaC21H13N3O8S
Molecular Weight467.42 g/mol
Exact Mass467.04
IUPAC Name2-[[4-(6-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]carbamoyl]-4-nitrobenzoic acid
SMILESCOc1ccc2oc(=O)c(-c3csc(NC(=O)c4cc([N+](=O)[O-])ccc4C(=O)O)n3)cc2c1
InChIInChI=1S/C21H13N3O8S/c1-31-12-3-5-17-10(6-12)7-15(20(28)32-17)16-9-33-21(22-16)23-18(25)14-8-11(24(29)30)2-4-13(14)19(26)27/h2-9H,1H3,(H,26,27)(H,22,23,25)
InChIKeyZZQFGNRUYXLREY-UHFFFAOYSA-N
XLogP3.78
TPSA161.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.42
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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-(5-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 44916112
6-methoxy-N-(4-methyl-1,3-thiazol-2-yl)-2-oxochromene-3-carboxamide
CID 4913043
2,4-dimethoxy-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 1049837
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methoxy-2-oxochromene-3-carboxamide
CID 19207167
3-nitro-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide
CID 2303553
2,5-dichloro-N-[4-(5-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]benzamide
CID 44916137
N-(2,4-dinitrophenyl)-6-methoxy-2-oxochromene-3-carboxamide
CID 21205557
3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-6-methoxychromen-2-one
CID 1038778
3-(2-amino-1,3-thiazol-4-yl)-6-nitrochromen-2-one
CID 3123886
6-methoxy-3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]chromen-2-one
CID 1253888
2-(2-methoxyethylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide
CID 16963194
2-methoxy-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-5-nitrobenzamide
CID 112795463

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(6-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]carbamoyl]-4-nitrobenzoic acid?
The IUPAC name of 2-[[4-(6-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]carbamoyl]-4-nitrobenzoic acid (CID 21205537) is 2-[[4-(6-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]carbamoyl]-4-nitrobenzoic acid.
What is the SMILES notation for 2-[[4-(6-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]carbamoyl]-4-nitrobenzoic acid?
The canonical SMILES for 2-[[4-(6-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]carbamoyl]-4-nitrobenzoic acid is COc1ccc2oc(=O)c(-c3csc(NC(=O)c4cc([N+](=O)[O-])ccc4C(=O)O)n3)cc2c1.
What is the InChIKey of 2-[[4-(6-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]carbamoyl]-4-nitrobenzoic acid?
The InChIKey is ZZQFGNRUYXLREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O8S/c1-31-12-3-5-17-10(6-12)7-15(20(28)32-17)16-9-33-21(22-16)23-18(25)14-8-11(24(29)30)2-4-13(14)19(26)27/h2-9H,1H3,(H,26,27)(H,22,23,25).
What are the key properties of 2-[[4-(6-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]carbamoyl]-4-nitrobenzoic acid?
2-[[4-(6-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]carbamoyl]-4-nitrobenzoic acid has a molecular weight of 467.42 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(6-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]carbamoyl]-4-nitrobenzoic acid is sourced from PubChem (CID 21205537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).