(2-phenyl-1,3-thiazol-4-yl)methyl 2-chloro-6-fluorobenzoate

C17H11ClFNO2S — CID 7503990

IUPAC(2-phenyl-1,3-thiazol-4-yl)methyl 2-chloro-6-fluorobenzoate
SMILESO=C(OCc1csc(-c2ccccc2)n1)c1c(F)cccc1Cl
InChIInChI=1S/C17H11ClFNO2S/c18-13-7-4-8-14(19)15(13)17(21)22-9-12-10-23-16(20-12)11-5-2-1-3-6-11/h1-8,10H,9H2
InChIKeyYCMCWPYAICPLFI-UHFFFAOYSA-N
MW347.80 g/mol
LogP4.96
Rot. Bonds4

About (2-phenyl-1,3-thiazol-4-yl)methyl 2-chloro-6-fluorobenzoate

(2-phenyl-1,3-thiazol-4-yl)methyl 2-chloro-6-fluorobenzoate (PubChem CID 7503990) has the molecular formula C17H11ClFNO2S and a molecular weight of 347.80 g/mol. Its IUPAC name is (2-phenyl-1,3-thiazol-4-yl)methyl 2-chloro-6-fluorobenzoate.

Molecular Properties

Compound Name(2-phenyl-1,3-thiazol-4-yl)methyl 2-chloro-6-fluorobenzoate
PubChem CID7503990
Molecular FormulaC17H11ClFNO2S
Molecular Weight347.80 g/mol
Exact Mass347.02
IUPAC Name(2-phenyl-1,3-thiazol-4-yl)methyl 2-chloro-6-fluorobenzoate
SMILESO=C(OCc1csc(-c2ccccc2)n1)c1c(F)cccc1Cl
InChIInChI=1S/C17H11ClFNO2S/c18-13-7-4-8-14(19)15(13)17(21)22-9-12-10-23-16(20-12)11-5-2-1-3-6-11/h1-8,10H,9H2
InChIKeyYCMCWPYAICPLFI-UHFFFAOYSA-N
XLogP4.96
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 2-chloro-6-fluorobenzoate?
The IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 2-chloro-6-fluorobenzoate (CID 7503990) is (2-phenyl-1,3-thiazol-4-yl)methyl 2-chloro-6-fluorobenzoate.
What is the SMILES notation for (2-phenyl-1,3-thiazol-4-yl)methyl 2-chloro-6-fluorobenzoate?
The canonical SMILES for (2-phenyl-1,3-thiazol-4-yl)methyl 2-chloro-6-fluorobenzoate is O=C(OCc1csc(-c2ccccc2)n1)c1c(F)cccc1Cl.
What is the InChIKey of (2-phenyl-1,3-thiazol-4-yl)methyl 2-chloro-6-fluorobenzoate?
The InChIKey is YCMCWPYAICPLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFNO2S/c18-13-7-4-8-14(19)15(13)17(21)22-9-12-10-23-16(20-12)11-5-2-1-3-6-11/h1-8,10H,9H2.
What are the key properties of (2-phenyl-1,3-thiazol-4-yl)methyl 2-chloro-6-fluorobenzoate?
(2-phenyl-1,3-thiazol-4-yl)methyl 2-chloro-6-fluorobenzoate has a molecular weight of 347.80 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-thiazol-4-yl)methyl 2-chloro-6-fluorobenzoate is sourced from PubChem (CID 7503990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).