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

C16H14N4O3S2 — CID 2230812

IUPAC4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoic acid
SMILESCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(C(=O)O)cc3)n2)s1
InChIInChI=1S/C16H14N4O3S2/c1-8-13(25-16(17-8)18-9(2)21)12-7-24-15(20-12)19-11-5-3-10(4-6-11)14(22)23/h3-7H,1-2H3,(H,19,20)(H,22,23)(H,17,18,21)
InChIKeyCUGSFVWMWXHIAX-UHFFFAOYSA-N
MW374.45 g/mol
LogP3.98
Rot. Bonds5

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

4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoic acid (PubChem CID 2230812) has the molecular formula C16H14N4O3S2 and a molecular weight of 374.45 g/mol. Its IUPAC name is 4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoic acid
PubChem CID2230812
Molecular FormulaC16H14N4O3S2
Molecular Weight374.45 g/mol
Exact Mass374.05
IUPAC Name4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoic acid
SMILESCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(C(=O)O)cc3)n2)s1
InChIInChI=1S/C16H14N4O3S2/c1-8-13(25-16(17-8)18-9(2)21)12-7-24-15(20-12)19-11-5-3-10(4-6-11)14(22)23/h3-7H,1-2H3,(H,19,20)(H,22,23)(H,17,18,21)
InChIKeyCUGSFVWMWXHIAX-UHFFFAOYSA-N
XLogP3.98
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-{[4'-Methyl-2'-(propanoylamino)-4,5'-bi-1,3-thiazol-2-yl]amino}benzoic acid
CID 2230893
4-(4-Pyridin-3-yl-thiazol-2-ylamino)-benzoic acid
CID 704565
4-[(4-Phenyl-1,3-thiazol-2-yl)amino]benzoic acid
CID 877536
CID 16195272
CID 16195272
4-(4,5,6,7-Tetrahydro-1,3-benzothiazol-2-ylamino)benzoic acid
CID 673346
3-((2'-Acetamido-4'-methyl-[4,5'-bithiazol]-2-yl)amino)benzoic acid
CID 3128427
Methyl 2-(2-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate
CID 4118650
3-[2-(2-Methylanilino)-1,3-thiazol-4-yl]benzoic acid
CID 147535030
NF-kappaBeta activator 1
CID 151901137
Methyl 2-(Acetylamino)-1,3-Benzothiazole-6-Carboxylate
CID 4416330
2-[(Thiophene-2-carbonyl)-amino]-benzothiazole-6-carboxylic acid ethyl ester
CID 656379
4-[[4-(2,4-Dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-2-hydroxybenzoic acid
CID 2215046

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoic acid (CID 2230812) is 4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoic acid is CC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(C(=O)O)cc3)n2)s1.
What is the InChIKey of 4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoic acid?
The InChIKey is CUGSFVWMWXHIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S2/c1-8-13(25-16(17-8)18-9(2)21)12-7-24-15(20-12)19-11-5-3-10(4-6-11)14(22)23/h3-7H,1-2H3,(H,19,20)(H,22,23)(H,17,18,21).
What are the key properties of 4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoic acid?
4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoic acid has a molecular weight of 374.45 g/mol, XLogP of 3.98, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoic acid is sourced from PubChem (CID 2230812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).