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

C16H13BrN2O2S — CID 18613847

IUPACmethyl 4-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzoate;hydrobromide
SMILESBr.COC(=O)c1ccc(-c2nc(-c3cccnc3)cs2)cc1
InChIInChI=1S/C16H12N2O2S.BrH/c1-20-16(19)12-6-4-11(5-7-12)15-18-14(10-21-15)13-3-2-8-17-9-13;/h2-10H,1H3;1H
InChIKeyYRMWGTFZWGSHHR-UHFFFAOYSA-N
MW377.26 g/mol
LogP4.24
Rot. Bonds3

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

methyl 4-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzoate;hydrobromide (PubChem CID 18613847) has the molecular formula C16H13BrN2O2S and a molecular weight of 377.26 g/mol. Its IUPAC name is methyl 4-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzoate;hydrobromide.

Molecular Properties

Compound Namemethyl 4-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzoate;hydrobromide
PubChem CID18613847
Molecular FormulaC16H13BrN2O2S
Molecular Weight377.26 g/mol
Exact Mass375.99
IUPAC Namemethyl 4-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzoate;hydrobromide
SMILESBr.COC(=O)c1ccc(-c2nc(-c3cccnc3)cs2)cc1
InChIInChI=1S/C16H12N2O2S.BrH/c1-20-16(19)12-6-4-11(5-7-12)15-18-14(10-21-15)13-3-2-8-17-9-13;/h2-10H,1H3;1H
InChIKeyYRMWGTFZWGSHHR-UHFFFAOYSA-N
XLogP4.24
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzoate
CID 80555016
N-methyl-4-(4-pyridin-3-yl-1,3-thiazol-2-yl)aniline
CID 116965446
4-(4-ethylphenyl)-2-pyridin-3-yl-1,3-thiazole
CID 849786
methyl 3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzoate
CID 18613878
methyl 4-(2-amino-1,3-thiazol-4-yl)benzoate
CID 2060012
N-methyl-4-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 1483692
4-(4-methoxy-3-methylphenyl)-2-pyridin-3-yl-1,3-thiazole
CID 885223
4-(4-fluorophenyl)-2-pyridin-3-yl-1,3-thiazole
CID 592589
methyl 3-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]benzoate
CID 122156362
ethyl 4-pyridin-3-yl-1,3-thiazole-2-carboxylate;hydrobromide
CID 71756591
dimethyl 3-[3-(4-pyridin-3-yl-1,3-thiazol-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634838
methyl 2-oxo-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-quinoline-7-carboxylate
CID 69453571

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzoate;hydrobromide?
The IUPAC name of methyl 4-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzoate;hydrobromide (CID 18613847) is methyl 4-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzoate;hydrobromide.
What is the SMILES notation for methyl 4-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzoate;hydrobromide?
The canonical SMILES for methyl 4-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzoate;hydrobromide is Br.COC(=O)c1ccc(-c2nc(-c3cccnc3)cs2)cc1.
What is the InChIKey of methyl 4-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzoate;hydrobromide?
The InChIKey is YRMWGTFZWGSHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2S.BrH/c1-20-16(19)12-6-4-11(5-7-12)15-18-14(10-21-15)13-3-2-8-17-9-13;/h2-10H,1H3;1H.
What are the key properties of methyl 4-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzoate;hydrobromide?
methyl 4-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzoate;hydrobromide has a molecular weight of 377.26 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzoate;hydrobromide is sourced from PubChem (CID 18613847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).