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

C15H13ClN2O2S — CID 46574519

IUPAC3-cyanopropyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccc(Cl)cc2)sc1C(=O)OCCCC#N
InChIInChI=1S/C15H13ClN2O2S/c1-10-13(15(19)20-9-3-2-8-17)21-14(18-10)11-4-6-12(16)7-5-11/h4-7H,2-3,9H2,1H3
InChIKeyALCRJQGDDILTSR-UHFFFAOYSA-N
MW320.80 g/mol
LogP4.23
Rot. Bonds5

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

3-cyanopropyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 46574519) has the molecular formula C15H13ClN2O2S and a molecular weight of 320.80 g/mol. Its IUPAC name is 3-cyanopropyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name3-cyanopropyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID46574519
Molecular FormulaC15H13ClN2O2S
Molecular Weight320.80 g/mol
Exact Mass320.04
IUPAC Name3-cyanopropyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccc(Cl)cc2)sc1C(=O)OCCCC#N
InChIInChI=1S/C15H13ClN2O2S/c1-10-13(15(19)20-9-3-2-8-17)21-14(18-10)11-4-6-12(16)7-5-11/h4-7H,2-3,9H2,1H3
InChIKeyALCRJQGDDILTSR-UHFFFAOYSA-N
XLogP4.23
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-cyanoethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 46660383
1,3-thiazol-5-ylmethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 166212931
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 46660082
[2-(2-methylpropylamino)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 33097544
[2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8724399
[2-(5-ethylthiophen-2-yl)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 18289007
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 18274132
[2-(2,4-difluorophenyl)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 24558728
ethyl 2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 68982830
(4,4-difluoro-3-methylbut-3-enyl) 2-[4-[(4-chlorobenzoyl)amino]phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 23020162
3-cyanopropyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 43056496
ethyl 2-(4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate;hydrochloride
CID 136661905

Frequently Asked Questions

What is the IUPAC name of 3-cyanopropyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of 3-cyanopropyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (CID 46574519) is 3-cyanopropyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 3-cyanopropyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for 3-cyanopropyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate is Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)OCCCC#N.
What is the InChIKey of 3-cyanopropyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is ALCRJQGDDILTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2S/c1-10-13(15(19)20-9-3-2-8-17)21-14(18-10)11-4-6-12(16)7-5-11/h4-7H,2-3,9H2,1H3.
What are the key properties of 3-cyanopropyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
3-cyanopropyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 320.80 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanopropyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 46574519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).