[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate

C18H14ClNO2S — CID 7860043

IUPAC[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate
SMILESCc1ccc(-c2nc(COC(=O)c3cccc(Cl)c3)cs2)cc1
InChIInChI=1S/C18H14ClNO2S/c1-12-5-7-13(8-6-12)17-20-16(11-23-17)10-22-18(21)14-3-2-4-15(19)9-14/h2-9,11H,10H2,1H3
InChIKeySSLURVGSQRMIRD-UHFFFAOYSA-N
MW343.84 g/mol
LogP5.13
Rot. Bonds4

About [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate

[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate (PubChem CID 7860043) has the molecular formula C18H14ClNO2S and a molecular weight of 343.84 g/mol. Its IUPAC name is [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate
PubChem CID7860043
Molecular FormulaC18H14ClNO2S
Molecular Weight343.84 g/mol
Exact Mass343.04
IUPAC Name[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate
SMILESCc1ccc(-c2nc(COC(=O)c3cccc(Cl)c3)cs2)cc1
InChIInChI=1S/C18H14ClNO2S/c1-12-5-7-13(8-6-12)17-20-16(11-23-17)10-22-18(21)14-3-2-4-15(19)9-14/h2-9,11H,10H2,1H3
InChIKeySSLURVGSQRMIRD-UHFFFAOYSA-N
XLogP5.13
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.84
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3,5-dimethylbenzoate
CID 7749255
(2-phenyl-1,3-thiazol-4-yl)methyl 3-[(4-methylphenyl)sulfamoyl]benzoate
CID 25039398
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-(dimethylamino)benzoate
CID 7667639
[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 3,4-dimethylbenzoate
CID 7794310
[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 3-chlorobenzoate
CID 16869565
(2-phenyl-1,3-thiazol-4-yl)methyl 3-(trifluoromethyl)benzoate
CID 7860078
(2-phenyl-1,3-thiazol-4-yl)methyl 3,4-difluorobenzoate
CID 30305825
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-bromobenzoate
CID 7866284
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 1-benzothiophene-2-carboxylate
CID 7490315
(2-phenyl-1,3-thiazol-4-yl)methyl 3,5-dimethoxy-4-methylbenzoate
CID 4857964
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385733
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-nitrobenzoate
CID 7813594

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate?
The IUPAC name of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate (CID 7860043) is [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate.
What is the SMILES notation for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate?
The canonical SMILES for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate is Cc1ccc(-c2nc(COC(=O)c3cccc(Cl)c3)cs2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate?
The InChIKey is SSLURVGSQRMIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO2S/c1-12-5-7-13(8-6-12)17-20-16(11-23-17)10-22-18(21)14-3-2-4-15(19)9-14/h2-9,11H,10H2,1H3.
What are the key properties of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate?
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate has a molecular weight of 343.84 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate is sourced from PubChem (CID 7860043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).