methyl 4-(2-pyridin-4-yl-1,3-thiazol-4-yl)benzoate

C16H12N2O2S — CID 71677759

IUPACmethyl 4-(2-pyridin-4-yl-1,3-thiazol-4-yl)benzoate
SMILESCOC(=O)c1ccc(-c2csc(-c3ccncc3)n2)cc1
InChIInChI=1S/C16H12N2O2S/c1-20-16(19)13-4-2-11(3-5-13)14-10-21-15(18-14)12-6-8-17-9-7-12/h2-10H,1H3
InChIKeyWUSWJLAQNARKGW-UHFFFAOYSA-N
MW296.35 g/mol
LogP3.66
Rot. Bonds3

About methyl 4-(2-pyridin-4-yl-1,3-thiazol-4-yl)benzoate

methyl 4-(2-pyridin-4-yl-1,3-thiazol-4-yl)benzoate (PubChem CID 71677759) has the molecular formula C16H12N2O2S and a molecular weight of 296.35 g/mol. Its IUPAC name is methyl 4-(2-pyridin-4-yl-1,3-thiazol-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-pyridin-4-yl-1,3-thiazol-4-yl)benzoate
PubChem CID71677759
Molecular FormulaC16H12N2O2S
Molecular Weight296.35 g/mol
Exact Mass296.06
IUPAC Namemethyl 4-(2-pyridin-4-yl-1,3-thiazol-4-yl)benzoate
SMILESCOC(=O)c1ccc(-c2csc(-c3ccncc3)n2)cc1
InChIInChI=1S/C16H12N2O2S/c1-20-16(19)13-4-2-11(3-5-13)14-10-21-15(18-14)12-6-8-17-9-7-12/h2-10H,1H3
InChIKeyWUSWJLAQNARKGW-UHFFFAOYSA-N
XLogP3.66
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-pyridin-4-yl-1,3-thiazol-4-yl)benzoate?
The IUPAC name of methyl 4-(2-pyridin-4-yl-1,3-thiazol-4-yl)benzoate (CID 71677759) is methyl 4-(2-pyridin-4-yl-1,3-thiazol-4-yl)benzoate.
What is the SMILES notation for methyl 4-(2-pyridin-4-yl-1,3-thiazol-4-yl)benzoate?
The canonical SMILES for methyl 4-(2-pyridin-4-yl-1,3-thiazol-4-yl)benzoate is COC(=O)c1ccc(-c2csc(-c3ccncc3)n2)cc1.
What is the InChIKey of methyl 4-(2-pyridin-4-yl-1,3-thiazol-4-yl)benzoate?
The InChIKey is WUSWJLAQNARKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2S/c1-20-16(19)13-4-2-11(3-5-13)14-10-21-15(18-14)12-6-8-17-9-7-12/h2-10H,1H3.
What are the key properties of methyl 4-(2-pyridin-4-yl-1,3-thiazol-4-yl)benzoate?
methyl 4-(2-pyridin-4-yl-1,3-thiazol-4-yl)benzoate has a molecular weight of 296.35 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-pyridin-4-yl-1,3-thiazol-4-yl)benzoate is sourced from PubChem (CID 71677759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).