methyl 2-(4-chlorophenyl)-4-cyano-1,3-thiazole-5-carboxylate

C12H7ClN2O2S — CID 51356267

IUPACmethyl 2-(4-chlorophenyl)-4-cyano-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(Cl)cc2)nc1C#N
InChIInChI=1S/C12H7ClN2O2S/c1-17-12(16)10-9(6-14)15-11(18-10)7-2-4-8(13)5-3-7/h2-5H,1H3
InChIKeyTUCONPRGHCVDIV-UHFFFAOYSA-N
MW278.72 g/mol
LogP3.12
Rot. Bonds2

About methyl 2-(4-chlorophenyl)-4-cyano-1,3-thiazole-5-carboxylate

methyl 2-(4-chlorophenyl)-4-cyano-1,3-thiazole-5-carboxylate (PubChem CID 51356267) has the molecular formula C12H7ClN2O2S and a molecular weight of 278.72 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)-4-cyano-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)-4-cyano-1,3-thiazole-5-carboxylate
PubChem CID51356267
Molecular FormulaC12H7ClN2O2S
Molecular Weight278.72 g/mol
Exact Mass277.99
IUPAC Namemethyl 2-(4-chlorophenyl)-4-cyano-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(Cl)cc2)nc1C#N
InChIInChI=1S/C12H7ClN2O2S/c1-17-12(16)10-9(6-14)15-11(18-10)7-2-4-8(13)5-3-7/h2-5H,1H3
InChIKeyTUCONPRGHCVDIV-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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Related Compounds

Ethyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 2743970
2-(4-Chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 2768679
Methyl 4-(dibromomethyl)-2-(4-chlorophenyl)thiazole-5-carboxylate
CID 24951029
Ethyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate
CID 51355719
Methyl 4-(bromomethyl)-2-(4-chlorophenyl)-1,3-thiazole-5-carboxylate
CID 51356268
2-(2-Chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 1486890
Methyl 2-(4-butylphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 56663065
Methyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 2765538
4-Methyl-2-(4-trifluoromethyl-phenyl)-thiazole-5-carboxylic acid methyl ester
CID 11652360
Methyl 4-methyl-2-phenylthiazole-5-carboxylate
CID 15832490
Methyl 2-(4-chlorophenyl)-4-formyl-1,3-thiazole-5-carboxylate
CID 46223522
Propan-2-yl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate
CID 51355720

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)-4-cyano-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(4-chlorophenyl)-4-cyano-1,3-thiazole-5-carboxylate (CID 51356267) is methyl 2-(4-chlorophenyl)-4-cyano-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)-4-cyano-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(4-chlorophenyl)-4-cyano-1,3-thiazole-5-carboxylate is COC(=O)c1sc(-c2ccc(Cl)cc2)nc1C#N.
What is the InChIKey of methyl 2-(4-chlorophenyl)-4-cyano-1,3-thiazole-5-carboxylate?
The InChIKey is TUCONPRGHCVDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN2O2S/c1-17-12(16)10-9(6-14)15-11(18-10)7-2-4-8(13)5-3-7/h2-5H,1H3.
What are the key properties of methyl 2-(4-chlorophenyl)-4-cyano-1,3-thiazole-5-carboxylate?
methyl 2-(4-chlorophenyl)-4-cyano-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 2-(4-chlorophenyl)-4-cyano-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 51356267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).