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

C21H20N2O6S3 — CID 18574025

IUPAC[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCc1csc(SCc2cc(=O)c(OC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)co2)n1
InChIInChI=1S/C21H20N2O6S3/c1-14-12-30-21(22-14)31-13-16-10-18(24)19(11-28-16)29-20(25)15-4-6-17(7-5-15)32(26,27)23-8-2-3-9-23/h4-7,10-12H,2-3,8-9,13H2,1H3
InChIKeyOOEVAIIUVMWVMO-UHFFFAOYSA-N
MW492.60 g/mol
LogP3.70
Rot. Bonds7

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

[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 18574025) has the molecular formula C21H20N2O6S3 and a molecular weight of 492.60 g/mol. Its IUPAC name is [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID18574025
Molecular FormulaC21H20N2O6S3
Molecular Weight492.60 g/mol
Exact Mass492.05
IUPAC Name[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCc1csc(SCc2cc(=O)c(OC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)co2)n1
InChIInChI=1S/C21H20N2O6S3/c1-14-12-30-21(22-14)31-13-16-10-18(24)19(11-28-16)29-20(25)15-4-6-17(7-5-15)32(26,27)23-8-2-3-9-23/h4-7,10-12H,2-3,8-9,13H2,1H3
InChIKeyOOEVAIIUVMWVMO-UHFFFAOYSA-N
XLogP3.70
TPSA106.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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] 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate (CID 18574025) is [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate is Cc1csc(SCc2cc(=O)c(OC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)co2)n1.
What is the InChIKey of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is OOEVAIIUVMWVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6S3/c1-14-12-30-21(22-14)31-13-16-10-18(24)19(11-28-16)29-20(25)15-4-6-17(7-5-15)32(26,27)23-8-2-3-9-23/h4-7,10-12H,2-3,8-9,13H2,1H3.
What are the key properties of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate?
[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 492.60 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 9 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-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 18574025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).