[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-fluorobenzoate

C17H12FNO4S2 — CID 7267887

IUPAC[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-fluorobenzoate
SMILESCc1csc(SCc2cc(=O)c(OC(=O)c3ccc(F)cc3)co2)n1
InChIInChI=1S/C17H12FNO4S2/c1-10-8-24-17(19-10)25-9-13-6-14(20)15(7-22-13)23-16(21)11-2-4-12(18)5-3-11/h2-8H,9H2,1H3
InChIKeyXCZWVSTUCWLVGF-UHFFFAOYSA-N
MW377.42 g/mol
LogP4.06
Rot. Bonds5

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

[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-fluorobenzoate (PubChem CID 7267887) has the molecular formula C17H12FNO4S2 and a molecular weight of 377.42 g/mol. Its IUPAC name is [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-fluorobenzoate.

Molecular Properties

Compound Name[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-fluorobenzoate
PubChem CID7267887
Molecular FormulaC17H12FNO4S2
Molecular Weight377.42 g/mol
Exact Mass377.02
IUPAC Name[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-fluorobenzoate
SMILESCc1csc(SCc2cc(=O)c(OC(=O)c3ccc(F)cc3)co2)n1
InChIInChI=1S/C17H12FNO4S2/c1-10-8-24-17(19-10)25-9-13-6-14(20)15(7-22-13)23-16(21)11-2-4-12(18)5-3-11/h2-8H,9H2,1H3
InChIKeyXCZWVSTUCWLVGF-UHFFFAOYSA-N
XLogP4.06
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-fluorobenzoate?
The IUPAC name of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-fluorobenzoate (CID 7267887) is [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-fluorobenzoate.
What is the SMILES notation for [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-fluorobenzoate?
The canonical SMILES for [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-fluorobenzoate is Cc1csc(SCc2cc(=O)c(OC(=O)c3ccc(F)cc3)co2)n1.
What is the InChIKey of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-fluorobenzoate?
The InChIKey is XCZWVSTUCWLVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNO4S2/c1-10-8-24-17(19-10)25-9-13-6-14(20)15(7-22-13)23-16(21)11-2-4-12(18)5-3-11/h2-8H,9H2,1H3.
What are the key properties of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-fluorobenzoate?
[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-fluorobenzoate has a molecular weight of 377.42 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-fluorobenzoate is sourced from PubChem (CID 7267887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).