4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-methylbenzoic acid

C16H15N3O2S2 — CID 126619412

IUPAC4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-methylbenzoic acid
SMILESCc1nc(C)c(-c2csc(Nc3ccc(C(=O)O)cc3C)n2)s1
InChIInChI=1S/C16H15N3O2S2/c1-8-6-11(15(20)21)4-5-12(8)18-16-19-13(7-22-16)14-9(2)17-10(3)23-14/h4-7H,1-3H3,(H,18,19)(H,20,21)
InChIKeyWKOGZLIKQDSLLM-UHFFFAOYSA-N
MW345.45 g/mol
LogP4.63
Rot. Bonds4

About 4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-methylbenzoic acid

4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-methylbenzoic acid (PubChem CID 126619412) has the molecular formula C16H15N3O2S2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-methylbenzoic acid
PubChem CID126619412
Molecular FormulaC16H15N3O2S2
Molecular Weight345.45 g/mol
Exact Mass345.06
IUPAC Name4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-methylbenzoic acid
SMILESCc1nc(C)c(-c2csc(Nc3ccc(C(=O)O)cc3C)n2)s1
InChIInChI=1S/C16H15N3O2S2/c1-8-6-11(15(20)21)4-5-12(8)18-16-19-13(7-22-16)14-9(2)17-10(3)23-14/h4-7H,1-3H3,(H,18,19)(H,20,21)
InChIKeyWKOGZLIKQDSLLM-UHFFFAOYSA-N
XLogP4.63
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-2-hydroxybenzoic acid
CID 2215046
3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzamide
CID 71478317
1-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]ethanone
CID 144814251
(1R,5S)-8-[4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoyl]-8-azabicyclo[3.2.1]octan-3-one
CID 144814612
1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-3-methylurea
CID 126664102
4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid;hydrobromide
CID 5344979
4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzoic acid
CID 63527636
[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]hydrazine
CID 7174025
4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-pyrimidin-2-yl-1,3-thiazol-2-amine
CID 2877560
N-(2-chlorophenyl)-6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxamide
CID 121476967
cyclohexyl-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone
CID 121476958
N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]formamide
CID 126664103

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-methylbenzoic acid?
The IUPAC name of 4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-methylbenzoic acid (CID 126619412) is 4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-methylbenzoic acid?
The canonical SMILES for 4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-methylbenzoic acid is Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)O)cc3C)n2)s1.
What is the InChIKey of 4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-methylbenzoic acid?
The InChIKey is WKOGZLIKQDSLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S2/c1-8-6-11(15(20)21)4-5-12(8)18-16-19-13(7-22-16)14-9(2)17-10(3)23-14/h4-7H,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-methylbenzoic acid?
4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-methylbenzoic acid has a molecular weight of 345.45 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-methylbenzoic acid is sourced from PubChem (CID 126619412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).