2-nitro-6-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid

C17H10N4O7S — CID 3110581

IUPAC2-nitro-6-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid
SMILESO=C(Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C17H10N4O7S/c22-15(11-5-2-6-13(21(27)28)14(11)16(23)24)19-17-18-12(8-29-17)9-3-1-4-10(7-9)20(25)26/h1-8H,(H,23,24)(H,18,19,22)
InChIKeyOFBIMNIZRZVWIM-UHFFFAOYSA-N
MW414.36 g/mol
LogP3.58
Rot. Bonds6

About 2-nitro-6-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid

2-nitro-6-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid (PubChem CID 3110581) has the molecular formula C17H10N4O7S and a molecular weight of 414.36 g/mol. Its IUPAC name is 2-nitro-6-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-nitro-6-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid
PubChem CID3110581
Molecular FormulaC17H10N4O7S
Molecular Weight414.36 g/mol
Exact Mass414.03
IUPAC Name2-nitro-6-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid
SMILESO=C(Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C17H10N4O7S/c22-15(11-5-2-6-13(21(27)28)14(11)16(23)24)19-17-18-12(8-29-17)9-3-1-4-10(7-9)20(25)26/h1-8H,(H,23,24)(H,18,19,22)
InChIKeyOFBIMNIZRZVWIM-UHFFFAOYSA-N
XLogP3.58
TPSA165.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.36
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 60594278
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 8801401
4-tert-butyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 19181134
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1,2-oxazole-5-carboxamide
CID 16804300
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 4200583
5-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 1247348
(2S)-2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 2384514
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 733841
4-morpholin-4-yl-3-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 17110860
5,6-dichloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 8748712
2-[(4,5-diphenyl-1,3-thiazol-2-yl)carbamoyl]-6-nitrobenzoic acid
CID 19133212
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide
CID 4091155

Frequently Asked Questions

What is the IUPAC name of 2-nitro-6-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-nitro-6-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid (CID 3110581) is 2-nitro-6-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-nitro-6-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-nitro-6-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid is O=C(Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1cccc([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 2-nitro-6-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid?
The InChIKey is OFBIMNIZRZVWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N4O7S/c22-15(11-5-2-6-13(21(27)28)14(11)16(23)24)19-17-18-12(8-29-17)9-3-1-4-10(7-9)20(25)26/h1-8H,(H,23,24)(H,18,19,22).
What are the key properties of 2-nitro-6-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid?
2-nitro-6-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid has a molecular weight of 414.36 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-6-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 3110581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).