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

C21H20N2O7S3 — CID 18574027

IUPAC[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-morpholin-4-ylsulfonylbenzoate
SMILESCc1csc(SCc2cc(=O)c(OC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)co2)n1
InChIInChI=1S/C21H20N2O7S3/c1-14-12-31-21(22-14)32-13-16-10-18(24)19(11-29-16)30-20(25)15-2-4-17(5-3-15)33(26,27)23-6-8-28-9-7-23/h2-5,10-12H,6-9,13H2,1H3
InChIKeyWQKWBTKWRAVIPX-UHFFFAOYSA-N
MW508.60 g/mol
LogP2.94
Rot. Bonds7

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

[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-morpholin-4-ylsulfonylbenzoate (PubChem CID 18574027) has the molecular formula C21H20N2O7S3 and a molecular weight of 508.60 g/mol. Its IUPAC name is [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-morpholin-4-ylsulfonylbenzoate
PubChem CID18574027
Molecular FormulaC21H20N2O7S3
Molecular Weight508.60 g/mol
Exact Mass508.04
IUPAC Name[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-morpholin-4-ylsulfonylbenzoate
SMILESCc1csc(SCc2cc(=O)c(OC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)co2)n1
InChIInChI=1S/C21H20N2O7S3/c1-14-12-31-21(22-14)32-13-16-10-18(24)19(11-29-16)30-20(25)15-2-4-17(5-3-15)33(26,27)23-6-8-28-9-7-23/h2-5,10-12H,6-9,13H2,1H3
InChIKeyWQKWBTKWRAVIPX-UHFFFAOYSA-N
XLogP2.94
TPSA116.01 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-morpholin-4-ylsulfonylbenzoate 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-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-morpholin-4-ylsulfonylbenzoate (CID 18574027) is [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-morpholin-4-ylsulfonylbenzoate is Cc1csc(SCc2cc(=O)c(OC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)co2)n1.
What is the InChIKey of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-morpholin-4-ylsulfonylbenzoate?
The InChIKey is WQKWBTKWRAVIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O7S3/c1-14-12-31-21(22-14)32-13-16-10-18(24)19(11-29-16)30-20(25)15-2-4-17(5-3-15)33(26,27)23-6-8-28-9-7-23/h2-5,10-12H,6-9,13H2,1H3.
What are the key properties of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-morpholin-4-ylsulfonylbenzoate?
[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-morpholin-4-ylsulfonylbenzoate has a molecular weight of 508.60 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 10 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-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 18574027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).