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

C15H11ClN2O2S2 — CID 166212931

IUPAC1,3-thiazol-5-ylmethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccc(Cl)cc2)sc1C(=O)OCc1cncs1
InChIInChI=1S/C15H11ClN2O2S2/c1-9-13(15(19)20-7-12-6-17-8-21-12)22-14(18-9)10-2-4-11(16)5-3-10/h2-6,8H,7H2,1H3
InChIKeyVLAWNZGGXTVTAP-UHFFFAOYSA-N
MW350.85 g/mol
LogP4.59
Rot. Bonds4

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

1,3-thiazol-5-ylmethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 166212931) has the molecular formula C15H11ClN2O2S2 and a molecular weight of 350.85 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID166212931
Molecular FormulaC15H11ClN2O2S2
Molecular Weight350.85 g/mol
Exact Mass350.00
IUPAC Name1,3-thiazol-5-ylmethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccc(Cl)cc2)sc1C(=O)OCc1cncs1
InChIInChI=1S/C15H11ClN2O2S2/c1-9-13(15(19)20-7-12-6-17-8-21-12)22-14(18-9)10-2-4-11(16)5-3-10/h2-6,8H,7H2,1H3
InChIKeyVLAWNZGGXTVTAP-UHFFFAOYSA-N
XLogP4.59
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 46660082
3-cyanopropyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 46574519
[2-(5-ethylthiophen-2-yl)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 18289007
[2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8724399
ethyl 2-(4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate;hydrochloride
CID 136661905
[2-(2-methylpropylamino)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 33097544
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 32917799
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 55425838
[2-(2-acetylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 46660048
[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
1-cyanoethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 46660383

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of 1,3-thiazol-5-ylmethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (CID 166212931) is 1,3-thiazol-5-ylmethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate is Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)OCc1cncs1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is VLAWNZGGXTVTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O2S2/c1-9-13(15(19)20-7-12-6-17-8-21-12)22-14(18-9)10-2-4-11(16)5-3-10/h2-6,8H,7H2,1H3.
What are the key properties of 1,3-thiazol-5-ylmethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
1,3-thiazol-5-ylmethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 350.85 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-5-ylmethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 166212931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).