4-nitro-3-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzoic acid

C13H13N3O4S — CID 82770381

IUPAC4-nitro-3-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzoic acid
SMILESCC(C)c1csc(Nc2cc(C(=O)O)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H13N3O4S/c1-7(2)10-6-21-13(15-10)14-9-5-8(12(17)18)3-4-11(9)16(19)20/h3-7H,1-2H3,(H,14,15)(H,17,18)
InChIKeyUGIXSCJJJGYAOR-UHFFFAOYSA-N
MW307.33 g/mol
LogP3.62
Rot. Bonds5

About 4-nitro-3-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzoic acid

4-nitro-3-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzoic acid (PubChem CID 82770381) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 4-nitro-3-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-nitro-3-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzoic acid
PubChem CID82770381
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name4-nitro-3-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzoic acid
SMILESCC(C)c1csc(Nc2cc(C(=O)O)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H13N3O4S/c1-7(2)10-6-21-13(15-10)14-9-5-8(12(17)18)3-4-11(9)16(19)20/h3-7H,1-2H3,(H,14,15)(H,17,18)
InChIKeyUGIXSCJJJGYAOR-UHFFFAOYSA-N
XLogP3.62
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 53.62
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

5-nitro-6-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]pyridine-2-carboxylic acid
CID 114403855
4-nitro-3-(4-propan-2-ylanilino)benzoic acid
CID 155290351
4-nitro-3-(propan-2-ylamino)benzoic acid;hydrochloride
CID 70089128
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
3-amino-4-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzamide
CID 61480562
3-(butan-2-ylamino)-4-nitrobenzoic acid
CID 82783806
3-(4-methylanilino)-4-nitrobenzoic acid
CID 82784566
3-(2-methylanilino)-4-nitrobenzoic acid
CID 82784154
2-chloro-6-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]pyridine-4-carboxylic acid
CID 61480613
3-(2,3-dimethylanilino)-4-nitrobenzoic acid
CID 82769872
3-(2-bromoanilino)-4-nitrobenzoic acid
CID 82784705
3-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-4-nitrobenzoic acid
CID 82784729

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzoic acid?
The IUPAC name of 4-nitro-3-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzoic acid (CID 82770381) is 4-nitro-3-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzoic acid.
What is the SMILES notation for 4-nitro-3-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzoic acid?
The canonical SMILES for 4-nitro-3-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzoic acid is CC(C)c1csc(Nc2cc(C(=O)O)ccc2[N+](=O)[O-])n1.
What is the InChIKey of 4-nitro-3-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzoic acid?
The InChIKey is UGIXSCJJJGYAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-7(2)10-6-21-13(15-10)14-9-5-8(12(17)18)3-4-11(9)16(19)20/h3-7H,1-2H3,(H,14,15)(H,17,18).
What are the key properties of 4-nitro-3-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzoic acid?
4-nitro-3-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzoic acid has a molecular weight of 307.33 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzoic acid is sourced from PubChem (CID 82770381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).