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

C15H12N2O2S2 — CID 63752081

IUPAC4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]benzoic acid
SMILESCc1nc(C)c(-c2csc(-c3ccc(C(=O)O)cc3)n2)s1
InChIInChI=1S/C15H12N2O2S2/c1-8-13(21-9(2)16-8)12-7-20-14(17-12)10-3-5-11(6-4-10)15(18)19/h3-7H,1-2H3,(H,18,19)
InChIKeyRNRSTDPYWWTICR-UHFFFAOYSA-N
MW316.41 g/mol
LogP4.25
Rot. Bonds3

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

4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]benzoic acid (PubChem CID 63752081) has the molecular formula C15H12N2O2S2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]benzoic acid
PubChem CID63752081
Molecular FormulaC15H12N2O2S2
Molecular Weight316.41 g/mol
Exact Mass316.03
IUPAC Name4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]benzoic acid
SMILESCc1nc(C)c(-c2csc(-c3ccc(C(=O)O)cc3)n2)s1
InChIInChI=1S/C15H12N2O2S2/c1-8-13(21-9(2)16-8)12-7-20-14(17-12)10-3-5-11(6-4-10)15(18)19/h3-7H,1-2H3,(H,18,19)
InChIKeyRNRSTDPYWWTICR-UHFFFAOYSA-N
XLogP4.25
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]benzoic acid (CID 63752081) is 4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]benzoic acid is Cc1nc(C)c(-c2csc(-c3ccc(C(=O)O)cc3)n2)s1.
What is the InChIKey of 4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is RNRSTDPYWWTICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S2/c1-8-13(21-9(2)16-8)12-7-20-14(17-12)10-3-5-11(6-4-10)15(18)19/h3-7H,1-2H3,(H,18,19).
What are the key properties of 4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]benzoic acid?
4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 316.41 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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]benzoic acid is sourced from PubChem (CID 63752081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).