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

C17H11F2NO4S2 — CID 7267892

IUPAC[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3,4-difluorobenzoate
SMILESCc1csc(SCc2cc(=O)c(OC(=O)c3ccc(F)c(F)c3)co2)n1
InChIInChI=1S/C17H11F2NO4S2/c1-9-7-25-17(20-9)26-8-11-5-14(21)15(6-23-11)24-16(22)10-2-3-12(18)13(19)4-10/h2-7H,8H2,1H3
InChIKeyDUTPPTYORZLVCG-UHFFFAOYSA-N
MW395.41 g/mol
LogP4.19
Rot. Bonds5

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

[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3,4-difluorobenzoate (PubChem CID 7267892) has the molecular formula C17H11F2NO4S2 and a molecular weight of 395.41 g/mol. Its IUPAC name is [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3,4-difluorobenzoate.

Molecular Properties

Compound Name[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3,4-difluorobenzoate
PubChem CID7267892
Molecular FormulaC17H11F2NO4S2
Molecular Weight395.41 g/mol
Exact Mass395.01
IUPAC Name[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3,4-difluorobenzoate
SMILESCc1csc(SCc2cc(=O)c(OC(=O)c3ccc(F)c(F)c3)co2)n1
InChIInChI=1S/C17H11F2NO4S2/c1-9-7-25-17(20-9)26-8-11-5-14(21)15(6-23-11)24-16(22)10-2-3-12(18)13(19)4-10/h2-7H,8H2,1H3
InChIKeyDUTPPTYORZLVCG-UHFFFAOYSA-N
XLogP4.19
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3,4-difluorobenzoate?
The IUPAC name of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3,4-difluorobenzoate (CID 7267892) is [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3,4-difluorobenzoate.
What is the SMILES notation for [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3,4-difluorobenzoate?
The canonical SMILES for [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3,4-difluorobenzoate is Cc1csc(SCc2cc(=O)c(OC(=O)c3ccc(F)c(F)c3)co2)n1.
What is the InChIKey of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3,4-difluorobenzoate?
The InChIKey is DUTPPTYORZLVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2NO4S2/c1-9-7-25-17(20-9)26-8-11-5-14(21)15(6-23-11)24-16(22)10-2-3-12(18)13(19)4-10/h2-7H,8H2,1H3.
What are the key properties of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3,4-difluorobenzoate?
[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3,4-difluorobenzoate has a molecular weight of 395.41 g/mol, XLogP of 4.19, 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] 3,4-difluorobenzoate is sourced from PubChem (CID 7267892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).