3-[[4-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid

C19H20N4O3S2 — CID 155535344

IUPAC3-[[4-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid
SMILESCc1nc(NC(=O)C(C)(C)C)sc1-c1csc(Nc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C19H20N4O3S2/c1-10-14(28-18(20-10)23-16(26)19(2,3)4)13-9-27-17(22-13)21-12-7-5-6-11(8-12)15(24)25/h5-9H,1-4H3,(H,21,22)(H,24,25)(H,20,23,26)
InChIKeyDBGTUHVUTOSJOJ-UHFFFAOYSA-N
MW416.53 g/mol
LogP5.00
Rot. Bonds5

About 3-[[4-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid

3-[[4-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid (PubChem CID 155535344) has the molecular formula C19H20N4O3S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 3-[[4-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid
PubChem CID155535344
Molecular FormulaC19H20N4O3S2
Molecular Weight416.53 g/mol
Exact Mass416.10
IUPAC Name3-[[4-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid
SMILESCc1nc(NC(=O)C(C)(C)C)sc1-c1csc(Nc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C19H20N4O3S2/c1-10-14(28-18(20-10)23-16(26)19(2,3)4)13-9-27-17(22-13)21-12-7-5-6-11(8-12)15(24)25/h5-9H,1-4H3,(H,21,22)(H,24,25)(H,20,23,26)
InChIKeyDBGTUHVUTOSJOJ-UHFFFAOYSA-N
XLogP5.00
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.53
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[4-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-{[4'-Methyl-2'-(propanoylamino)-4,5'-bi-1,3-thiazol-2-yl]amino}benzoic acid
CID 2230893
4-[(4-Phenyl-1,3-thiazol-2-yl)amino]benzoic acid
CID 877536
CID 16195272
CID 16195272
1-[3-(2'-Amino-4'-methyl-[4,5']bithiazolyl-2-ylamino)-phenyl]-ethanone
CID 2866921
N-(2-(3-acetylanilino)-4'-methyl-4,5'-bi-1,3-thiazol-2'-yl)acetamide
CID 1117202
N-[5-[2-(3-acetylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide
CID 2230879
3-((2'-Acetamido-4'-methyl-[4,5'-bithiazol]-2-yl)amino)benzoic acid
CID 3128427
N-(4-Phenyl-thiazol-2-yl)-phthalamic acid
CID 739384
3-(2'-Amino-4'-methyl-[4,5']bithiazolyl-2-ylamino)-benzoic acid
CID 1632882
3-{5-[(4,5,6,7-Tetrahydro-benzothiazol-2-ylcarbamoyl)-methylsulfanyl]-tetrazol-1-yl}-benzoic acid methyl ester
CID 644894
N-(2-Amino-4'-methyl-[4,5']bithiazolyl-2'-yl)-benzamide
CID 656067
N-{2-[(3-acetylphenyl)amino]-4'-methyl-4,5'-bi-1,3-thiazol-2'-yl}propanamide
CID 2230838

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid?
The IUPAC name of 3-[[4-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid (CID 155535344) is 3-[[4-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid?
The canonical SMILES for 3-[[4-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid is Cc1nc(NC(=O)C(C)(C)C)sc1-c1csc(Nc2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[[4-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid?
The InChIKey is DBGTUHVUTOSJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S2/c1-10-14(28-18(20-10)23-16(26)19(2,3)4)13-9-27-17(22-13)21-12-7-5-6-11(8-12)15(24)25/h5-9H,1-4H3,(H,21,22)(H,24,25)(H,20,23,26).
What are the key properties of 3-[[4-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid?
3-[[4-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid has a molecular weight of 416.53 g/mol, XLogP of 5.00, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid is sourced from PubChem (CID 155535344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).