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

C16H12N2O2S — CID 80555016

IUPACmethyl 3-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzoate
SMILESCOC(=O)c1cccc(-c2nc(-c3cccnc3)cs2)c1
InChIInChI=1S/C16H12N2O2S/c1-20-16(19)12-5-2-4-11(8-12)15-18-14(10-21-15)13-6-3-7-17-9-13/h2-10H,1H3
InChIKeyFJZBAPUCPNCBEZ-UHFFFAOYSA-N
MW296.35 g/mol
LogP3.66
Rot. Bonds3

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

methyl 3-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzoate (PubChem CID 80555016) has the molecular formula C16H12N2O2S and a molecular weight of 296.35 g/mol. Its IUPAC name is methyl 3-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzoate
PubChem CID80555016
Molecular FormulaC16H12N2O2S
Molecular Weight296.35 g/mol
Exact Mass296.06
IUPAC Namemethyl 3-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzoate
SMILESCOC(=O)c1cccc(-c2nc(-c3cccnc3)cs2)c1
InChIInChI=1S/C16H12N2O2S/c1-20-16(19)12-5-2-4-11(8-12)15-18-14(10-21-15)13-6-3-7-17-9-13/h2-10H,1H3
InChIKeyFJZBAPUCPNCBEZ-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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Related Compounds

methyl 4-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzoate;hydrobromide
CID 18613847
methyl 3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzoate
CID 18613878
methyl 3-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]benzoate
CID 122156362
dimethyl 3-[3-(4-pyridin-3-yl-1,3-thiazol-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634838
2,3-dimethyl-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]quinoxaline-6-carboxamide
CID 108770555
methyl 3-pyridin-4-ylbenzoate
CID 5152687
2-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyridine-4-carboxylic acid
CID 104826784
methyl 3-[[4-[5-[2-(3-methoxycarbonylanilino)-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazol-2-yl]amino]benzoate
CID 139227752
4-(4-methoxy-3-methylphenyl)-2-pyridin-3-yl-1,3-thiazole
CID 885223
(Z)-2,3-diphenyl-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]prop-2-enamide
CID 108770511
N-methyl-4-(4-pyridin-3-yl-1,3-thiazol-2-yl)aniline
CID 116965446
(111C)methyl pyridine-3-carboxylate
CID 11309537

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzoate?
The IUPAC name of methyl 3-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzoate (CID 80555016) is methyl 3-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzoate.
What is the SMILES notation for methyl 3-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzoate?
The canonical SMILES for methyl 3-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzoate is COC(=O)c1cccc(-c2nc(-c3cccnc3)cs2)c1.
What is the InChIKey of methyl 3-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzoate?
The InChIKey is FJZBAPUCPNCBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2S/c1-20-16(19)12-5-2-4-11(8-12)15-18-14(10-21-15)13-6-3-7-17-9-13/h2-10H,1H3.
What are the key properties of methyl 3-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzoate?
methyl 3-(4-pyridin-3-yl-1,3-thiazol-2-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 3-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzoate is sourced from PubChem (CID 80555016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).