methyl 4-chloro-2-(3-cyanophenyl)-1,3-thiazole-5-carboxylate

C12H7ClN2O2S — CID 79073335

IUPACmethyl 4-chloro-2-(3-cyanophenyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(-c2cccc(C#N)c2)nc1Cl
InChIInChI=1S/C12H7ClN2O2S/c1-17-12(16)9-10(13)15-11(18-9)8-4-2-3-7(5-8)6-14/h2-5H,1H3
InChIKeyQDQKQZLNEPRUIV-UHFFFAOYSA-N
MW278.72 g/mol
LogP3.12
Rot. Bonds2

About methyl 4-chloro-2-(3-cyanophenyl)-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-(3-cyanophenyl)-1,3-thiazole-5-carboxylate (PubChem CID 79073335) has the molecular formula C12H7ClN2O2S and a molecular weight of 278.72 g/mol. Its IUPAC name is methyl 4-chloro-2-(3-cyanophenyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(3-cyanophenyl)-1,3-thiazole-5-carboxylate
PubChem CID79073335
Molecular FormulaC12H7ClN2O2S
Molecular Weight278.72 g/mol
Exact Mass277.99
IUPAC Namemethyl 4-chloro-2-(3-cyanophenyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(-c2cccc(C#N)c2)nc1Cl
InChIInChI=1S/C12H7ClN2O2S/c1-17-12(16)9-10(13)15-11(18-9)8-4-2-3-7(5-8)6-14/h2-5H,1H3
InChIKeyQDQKQZLNEPRUIV-UHFFFAOYSA-N
XLogP3.12
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.72
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(3-cyanophenyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(3-cyanophenyl)-1,3-thiazole-5-carboxylate (CID 79073335) is methyl 4-chloro-2-(3-cyanophenyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(3-cyanophenyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(3-cyanophenyl)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(-c2cccc(C#N)c2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-(3-cyanophenyl)-1,3-thiazole-5-carboxylate?
The InChIKey is QDQKQZLNEPRUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN2O2S/c1-17-12(16)9-10(13)15-11(18-9)8-4-2-3-7(5-8)6-14/h2-5H,1H3.
What are the key properties of methyl 4-chloro-2-(3-cyanophenyl)-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-(3-cyanophenyl)-1,3-thiazole-5-carboxylate has a molecular weight of 278.72 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(3-cyanophenyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 79073335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).