5-amino-2-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]benzoic acid

C13H14N4O3S — CID 65206662

IUPAC5-amino-2-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]benzoic acid
SMILESCC(C)c1nnsc1C(=O)Nc1ccc(N)cc1C(=O)O
InChIInChI=1S/C13H14N4O3S/c1-6(2)10-11(21-17-16-10)12(18)15-9-4-3-7(14)5-8(9)13(19)20/h3-6H,14H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyCVSFYSQWPWCNHD-UHFFFAOYSA-N
MW306.35 g/mol
LogP2.19
Rot. Bonds4

About 5-amino-2-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]benzoic acid

5-amino-2-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]benzoic acid (PubChem CID 65206662) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 5-amino-2-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name5-amino-2-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]benzoic acid
PubChem CID65206662
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name5-amino-2-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]benzoic acid
SMILESCC(C)c1nnsc1C(=O)Nc1ccc(N)cc1C(=O)O
InChIInChI=1S/C13H14N4O3S/c1-6(2)10-11(21-17-16-10)12(18)15-9-4-3-7(14)5-8(9)13(19)20/h3-6H,14H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyCVSFYSQWPWCNHD-UHFFFAOYSA-N
XLogP2.19
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(4-amino-2-bromophenyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 65206995
N-(4-bromo-2-carbamothioylphenyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 82694099
N-(2-amino-5-methoxyphenyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 65204688
N-(4-fluoro-2-iodophenyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 79766714
N-(4-bromo-2-ethylphenyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 81290411
N-(3-bromo-4-fluorophenyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 104779437
N-[3-(hydroxymethyl)phenyl]-4-propan-2-ylthiadiazole-5-carboxamide
CID 65204481
N-(2-carbamothioyl-3-fluorophenyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 65204662
5-amino-2-[(4,5-dimethylthiophene-2-carbonyl)amino]benzoic acid
CID 65237727
5-amino-2-[(3-methylfuran-2-carbonyl)amino]benzoic acid
CID 63115795
5-amino-2-[(2,5-dimethylbenzoyl)amino]benzoic acid
CID 63115622
5-amino-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzoic acid
CID 66128596

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]benzoic acid?
The IUPAC name of 5-amino-2-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]benzoic acid (CID 65206662) is 5-amino-2-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]benzoic acid.
What is the SMILES notation for 5-amino-2-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]benzoic acid?
The canonical SMILES for 5-amino-2-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]benzoic acid is CC(C)c1nnsc1C(=O)Nc1ccc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-2-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]benzoic acid?
The InChIKey is CVSFYSQWPWCNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-6(2)10-11(21-17-16-10)12(18)15-9-4-3-7(14)5-8(9)13(19)20/h3-6H,14H2,1-2H3,(H,15,18)(H,19,20).
What are the key properties of 5-amino-2-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]benzoic acid?
5-amino-2-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]benzoic acid has a molecular weight of 306.35 g/mol, XLogP of 2.19, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]benzoic acid is sourced from PubChem (CID 65206662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).