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

C12H10FNO2S — CID 71987475

IUPAC(4-methyl-1,3-thiazol-2-yl)methyl 4-fluorobenzoate
SMILESCc1csc(COC(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C12H10FNO2S/c1-8-7-17-11(14-8)6-16-12(15)9-2-4-10(13)5-3-9/h2-5,7H,6H2,1H3
InChIKeySZXUXCDILVELGH-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.95
Rot. Bonds3

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

(4-methyl-1,3-thiazol-2-yl)methyl 4-fluorobenzoate (PubChem CID 71987475) has the molecular formula C12H10FNO2S and a molecular weight of 251.28 g/mol. Its IUPAC name is (4-methyl-1,3-thiazol-2-yl)methyl 4-fluorobenzoate.

Molecular Properties

Compound Name(4-methyl-1,3-thiazol-2-yl)methyl 4-fluorobenzoate
PubChem CID71987475
Molecular FormulaC12H10FNO2S
Molecular Weight251.28 g/mol
Exact Mass251.04
IUPAC Name(4-methyl-1,3-thiazol-2-yl)methyl 4-fluorobenzoate
SMILESCc1csc(COC(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C12H10FNO2S/c1-8-7-17-11(14-8)6-16-12(15)9-2-4-10(13)5-3-9/h2-5,7H,6H2,1H3
InChIKeySZXUXCDILVELGH-UHFFFAOYSA-N
XLogP2.95
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,3-thiazol-2-yl)methyl 4-fluorobenzoate?
The IUPAC name of (4-methyl-1,3-thiazol-2-yl)methyl 4-fluorobenzoate (CID 71987475) is (4-methyl-1,3-thiazol-2-yl)methyl 4-fluorobenzoate.
What is the SMILES notation for (4-methyl-1,3-thiazol-2-yl)methyl 4-fluorobenzoate?
The canonical SMILES for (4-methyl-1,3-thiazol-2-yl)methyl 4-fluorobenzoate is Cc1csc(COC(=O)c2ccc(F)cc2)n1.
What is the InChIKey of (4-methyl-1,3-thiazol-2-yl)methyl 4-fluorobenzoate?
The InChIKey is SZXUXCDILVELGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO2S/c1-8-7-17-11(14-8)6-16-12(15)9-2-4-10(13)5-3-9/h2-5,7H,6H2,1H3.
What are the key properties of (4-methyl-1,3-thiazol-2-yl)methyl 4-fluorobenzoate?
(4-methyl-1,3-thiazol-2-yl)methyl 4-fluorobenzoate has a molecular weight of 251.28 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,3-thiazol-2-yl)methyl 4-fluorobenzoate is sourced from PubChem (CID 71987475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).