2-[(4,5-diphenyl-1,3-thiazol-2-yl)carbamoyl]-6-nitrobenzoic acid

C23H15N3O5S — CID 19133212

IUPAC2-[(4,5-diphenyl-1,3-thiazol-2-yl)carbamoyl]-6-nitrobenzoic acid
SMILESO=C(Nc1nc(-c2ccccc2)c(-c2ccccc2)s1)c1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C23H15N3O5S/c27-21(16-12-7-13-17(26(30)31)18(16)22(28)29)25-23-24-19(14-8-3-1-4-9-14)20(32-23)15-10-5-2-6-11-15/h1-13H,(H,28,29)(H,24,25,27)
InChIKeyYLYLPBLKJRXJGK-UHFFFAOYSA-N
MW445.46 g/mol
LogP5.34
Rot. Bonds6

About 2-[(4,5-diphenyl-1,3-thiazol-2-yl)carbamoyl]-6-nitrobenzoic acid

2-[(4,5-diphenyl-1,3-thiazol-2-yl)carbamoyl]-6-nitrobenzoic acid (PubChem CID 19133212) has the molecular formula C23H15N3O5S and a molecular weight of 445.46 g/mol. Its IUPAC name is 2-[(4,5-diphenyl-1,3-thiazol-2-yl)carbamoyl]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(4,5-diphenyl-1,3-thiazol-2-yl)carbamoyl]-6-nitrobenzoic acid
PubChem CID19133212
Molecular FormulaC23H15N3O5S
Molecular Weight445.46 g/mol
Exact Mass445.07
IUPAC Name2-[(4,5-diphenyl-1,3-thiazol-2-yl)carbamoyl]-6-nitrobenzoic acid
SMILESO=C(Nc1nc(-c2ccccc2)c(-c2ccccc2)s1)c1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C23H15N3O5S/c27-21(16-12-7-13-17(26(30)31)18(16)22(28)29)25-23-24-19(14-8-3-1-4-9-14)20(32-23)15-10-5-2-6-11-15/h1-13H,(H,28,29)(H,24,25,27)
InChIKeyYLYLPBLKJRXJGK-UHFFFAOYSA-N
XLogP5.34
TPSA122.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.46
LogP ≤ 55.34
H-Bond Donors ≤ 52
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

N-[4-(4-chlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 2257051
2-nitro-6-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid
CID 3110581
N-(4,5-diphenyl-1,3-thiazol-2-yl)-2-methylsulfanylbenzamide
CID 43980747
2-nitro-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide
CID 4285896
N-(4,5-diphenyl-1,3-thiazol-2-yl)-4-phenylbenzamide
CID 4107144
N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-iodobenzamide
CID 126057430
2-chloro-N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 2257408
2-[(2-iodophenyl)carbamoyl]-6-nitrobenzoic acid
CID 3091451
N-[5-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-yl]furan-2-carboxamide
CID 1208686
ethyl N-[5-[(2-nitrobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]carbamate
CID 121065546
2-nitro-N-(5-phenyl-1,3-thiazol-2-yl)benzamide
CID 47028167
2,5-dichloro-N-(4,5-diphenyl-1,3-thiazol-2-yl)benzamide
CID 4307755

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-diphenyl-1,3-thiazol-2-yl)carbamoyl]-6-nitrobenzoic acid?
The IUPAC name of 2-[(4,5-diphenyl-1,3-thiazol-2-yl)carbamoyl]-6-nitrobenzoic acid (CID 19133212) is 2-[(4,5-diphenyl-1,3-thiazol-2-yl)carbamoyl]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[(4,5-diphenyl-1,3-thiazol-2-yl)carbamoyl]-6-nitrobenzoic acid?
The canonical SMILES for 2-[(4,5-diphenyl-1,3-thiazol-2-yl)carbamoyl]-6-nitrobenzoic acid is O=C(Nc1nc(-c2ccccc2)c(-c2ccccc2)s1)c1cccc([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 2-[(4,5-diphenyl-1,3-thiazol-2-yl)carbamoyl]-6-nitrobenzoic acid?
The InChIKey is YLYLPBLKJRXJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3O5S/c27-21(16-12-7-13-17(26(30)31)18(16)22(28)29)25-23-24-19(14-8-3-1-4-9-14)20(32-23)15-10-5-2-6-11-15/h1-13H,(H,28,29)(H,24,25,27).
What are the key properties of 2-[(4,5-diphenyl-1,3-thiazol-2-yl)carbamoyl]-6-nitrobenzoic acid?
2-[(4,5-diphenyl-1,3-thiazol-2-yl)carbamoyl]-6-nitrobenzoic acid has a molecular weight of 445.46 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-diphenyl-1,3-thiazol-2-yl)carbamoyl]-6-nitrobenzoic acid is sourced from PubChem (CID 19133212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).