(2,4-dimethylphenyl) 2-thiophen-2-yl-1,3-thiazole-4-carboxylate

C16H13NO2S2 — CID 34055279

IUPAC(2,4-dimethylphenyl) 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
SMILESCc1ccc(OC(=O)c2csc(-c3cccs3)n2)c(C)c1
InChIInChI=1S/C16H13NO2S2/c1-10-5-6-13(11(2)8-10)19-16(18)12-9-21-15(17-12)14-4-3-7-20-14/h3-9H,1-2H3
InChIKeyRQIPSGSNPWNQSF-UHFFFAOYSA-N
MW315.42 g/mol
LogP4.71
Rot. Bonds3

About (2,4-dimethylphenyl) 2-thiophen-2-yl-1,3-thiazole-4-carboxylate

(2,4-dimethylphenyl) 2-thiophen-2-yl-1,3-thiazole-4-carboxylate (PubChem CID 34055279) has the molecular formula C16H13NO2S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is (2,4-dimethylphenyl) 2-thiophen-2-yl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name(2,4-dimethylphenyl) 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
PubChem CID34055279
Molecular FormulaC16H13NO2S2
Molecular Weight315.42 g/mol
Exact Mass315.04
IUPAC Name(2,4-dimethylphenyl) 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
SMILESCc1ccc(OC(=O)c2csc(-c3cccs3)n2)c(C)c1
InChIInChI=1S/C16H13NO2S2/c1-10-5-6-13(11(2)8-10)19-16(18)12-9-21-15(17-12)14-4-3-7-20-14/h3-9H,1-2H3
InChIKeyRQIPSGSNPWNQSF-UHFFFAOYSA-N
XLogP4.71
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl) 2-thiophen-2-yl-1,3-thiazole-4-carboxylate?
The IUPAC name of (2,4-dimethylphenyl) 2-thiophen-2-yl-1,3-thiazole-4-carboxylate (CID 34055279) is (2,4-dimethylphenyl) 2-thiophen-2-yl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for (2,4-dimethylphenyl) 2-thiophen-2-yl-1,3-thiazole-4-carboxylate?
The canonical SMILES for (2,4-dimethylphenyl) 2-thiophen-2-yl-1,3-thiazole-4-carboxylate is Cc1ccc(OC(=O)c2csc(-c3cccs3)n2)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl) 2-thiophen-2-yl-1,3-thiazole-4-carboxylate?
The InChIKey is RQIPSGSNPWNQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S2/c1-10-5-6-13(11(2)8-10)19-16(18)12-9-21-15(17-12)14-4-3-7-20-14/h3-9H,1-2H3.
What are the key properties of (2,4-dimethylphenyl) 2-thiophen-2-yl-1,3-thiazole-4-carboxylate?
(2,4-dimethylphenyl) 2-thiophen-2-yl-1,3-thiazole-4-carboxylate has a molecular weight of 315.42 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl) 2-thiophen-2-yl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 34055279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).