[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-6-fluorobenzoate

C18H13ClFNO2S — CID 7820669

IUPAC[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-6-fluorobenzoate
SMILESCc1ccc(-c2nc(COC(=O)c3c(F)cccc3Cl)cs2)cc1
InChIInChI=1S/C18H13ClFNO2S/c1-11-5-7-12(8-6-11)17-21-13(10-24-17)9-23-18(22)16-14(19)3-2-4-15(16)20/h2-8,10H,9H2,1H3
InChIKeyWCZQIQQCESPACI-UHFFFAOYSA-N
MW361.83 g/mol
LogP5.27
Rot. Bonds4

About [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-6-fluorobenzoate

[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-6-fluorobenzoate (PubChem CID 7820669) has the molecular formula C18H13ClFNO2S and a molecular weight of 361.83 g/mol. Its IUPAC name is [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-6-fluorobenzoate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-6-fluorobenzoate
PubChem CID7820669
Molecular FormulaC18H13ClFNO2S
Molecular Weight361.83 g/mol
Exact Mass361.03
IUPAC Name[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-6-fluorobenzoate
SMILESCc1ccc(-c2nc(COC(=O)c3c(F)cccc3Cl)cs2)cc1
InChIInChI=1S/C18H13ClFNO2S/c1-11-5-7-12(8-6-11)17-21-13(10-24-17)9-23-18(22)16-14(19)3-2-4-15(16)20/h2-8,10H,9H2,1H3
InChIKeyWCZQIQQCESPACI-UHFFFAOYSA-N
XLogP5.27
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.83
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-6-fluorobenzoate?
The IUPAC name of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-6-fluorobenzoate (CID 7820669) is [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-6-fluorobenzoate.
What is the SMILES notation for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-6-fluorobenzoate?
The canonical SMILES for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-6-fluorobenzoate is Cc1ccc(-c2nc(COC(=O)c3c(F)cccc3Cl)cs2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-6-fluorobenzoate?
The InChIKey is WCZQIQQCESPACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFNO2S/c1-11-5-7-12(8-6-11)17-21-13(10-24-17)9-23-18(22)16-14(19)3-2-4-15(16)20/h2-8,10H,9H2,1H3.
What are the key properties of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-6-fluorobenzoate?
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-6-fluorobenzoate has a molecular weight of 361.83 g/mol, XLogP of 5.27, 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 2-chloro-6-fluorobenzoate is sourced from PubChem (CID 7820669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).