3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrobromide

C16H12BrN3O4S — CID 2870303

IUPAC3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrobromide
SMILESBr.O=C(O)c1cccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1
InChIInChI=1S/C16H11N3O4S.BrH/c20-15(21)11-4-1-5-12(7-11)17-16-18-14(9-24-16)10-3-2-6-13(8-10)19(22)23;/h1-9H,(H,17,18)(H,20,21);1H
InChIKeyZYPUHTOEVZFKGG-UHFFFAOYSA-N
MW422.26 g/mol
LogP4.74
Rot. Bonds5

About 3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrobromide

3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrobromide (PubChem CID 2870303) has the molecular formula C16H12BrN3O4S and a molecular weight of 422.26 g/mol. Its IUPAC name is 3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrobromide.

Molecular Properties

Compound Name3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrobromide
PubChem CID2870303
Molecular FormulaC16H12BrN3O4S
Molecular Weight422.26 g/mol
Exact Mass420.97
IUPAC Name3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrobromide
SMILESBr.O=C(O)c1cccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1
InChIInChI=1S/C16H11N3O4S.BrH/c20-15(21)11-4-1-5-12(7-11)17-16-18-14(9-24-16)10-3-2-6-13(8-10)19(22)23;/h1-9H,(H,17,18)(H,20,21);1H
InChIKeyZYPUHTOEVZFKGG-UHFFFAOYSA-N
XLogP4.74
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.26
LogP ≤ 54.74
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

4-[(4-Phenyl-1,3-thiazol-2-yl)amino]benzoic acid
CID 877536
3-((2'-Acetamido-4'-methyl-[4,5'-bithiazol]-2-yl)amino)benzoic acid
CID 3128427
3-[2-(2-Methylanilino)-1,3-thiazol-4-yl]benzoic acid
CID 147535030
NF-|E| cent activator 1
CID 151901137
N-(4-Phenyl-thiazol-2-yl)-phthalamic acid
CID 739384
3-(2'-Amino-4'-methyl-[4,5']bithiazolyl-2-ylamino)-benzoic acid
CID 1632882
2-(N-benzothiazol-2-ylcarbamoyl)-3-nitrobenzoic acid
CID 2246462
(2-Anilino-4-phenyl-1,3-thiazol-5-yl)acetic acid
CID 950344
4-[(4-methyl-5-phenyl-1,3-thiazol-2-yl)amino]benzoic Acid
CID 2384167
4-[(4-Phenyl-1,3-thiazol-2-yl)amino]benzoic acid hydrobromide
CID 2877404
2-{[4-(4-Methylphenyl)-1,3-thiazol-2-YL]carbamoyl}-6-nitrobenzoic acid
CID 3123320
[1-[[4-(3-Nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-fluorobenzoate
CID 3258917

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrobromide?
The IUPAC name of 3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrobromide (CID 2870303) is 3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrobromide.
What is the SMILES notation for 3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrobromide?
The canonical SMILES for 3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrobromide is Br.O=C(O)c1cccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1.
What is the InChIKey of 3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrobromide?
The InChIKey is ZYPUHTOEVZFKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O4S.BrH/c20-15(21)11-4-1-5-12(7-11)17-16-18-14(9-24-16)10-3-2-6-13(8-10)19(22)23;/h1-9H,(H,17,18)(H,20,21);1H.
What are the key properties of 3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrobromide?
3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrobromide has a molecular weight of 422.26 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrobromide is sourced from PubChem (CID 2870303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).