2-cyclopentyl-2-[2-(2,4-dimethoxy-5-methylphenyl)ethyl]-4-hydroxy-5-(1,3-thiazol-2-ylsulfanyl)-3H-pyran-6-one

C24H29NO5S2 — CID 142828012

IUPAC2-cyclopentyl-2-[2-(2,4-dimethoxy-5-methylphenyl)ethyl]-4-hydroxy-5-(1,3-thiazol-2-ylsulfanyl)-3H-pyran-6-one
SMILESCOc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Sc3nccs3)C(=O)O2)cc1C
InChIInChI=1S/C24H29NO5S2/c1-15-12-16(20(29-3)13-19(15)28-2)8-9-24(17-6-4-5-7-17)14-18(26)21(22(27)30-24)32-23-25-10-11-31-23/h10-13,17,26H,4-9,14H2,1-3H3
InChIKeyGPAVLHPGBKSKPQ-UHFFFAOYSA-N
MW475.63 g/mol
LogP5.84
Rot. Bonds8

About 2-cyclopentyl-2-[2-(2,4-dimethoxy-5-methylphenyl)ethyl]-4-hydroxy-5-(1,3-thiazol-2-ylsulfanyl)-3H-pyran-6-one

2-cyclopentyl-2-[2-(2,4-dimethoxy-5-methylphenyl)ethyl]-4-hydroxy-5-(1,3-thiazol-2-ylsulfanyl)-3H-pyran-6-one (PubChem CID 142828012) has the molecular formula C24H29NO5S2 and a molecular weight of 475.63 g/mol. Its IUPAC name is 2-cyclopentyl-2-[2-(2,4-dimethoxy-5-methylphenyl)ethyl]-4-hydroxy-5-(1,3-thiazol-2-ylsulfanyl)-3H-pyran-6-one.

Molecular Properties

Compound Name2-cyclopentyl-2-[2-(2,4-dimethoxy-5-methylphenyl)ethyl]-4-hydroxy-5-(1,3-thiazol-2-ylsulfanyl)-3H-pyran-6-one
PubChem CID142828012
Molecular FormulaC24H29NO5S2
Molecular Weight475.63 g/mol
Exact Mass475.15
IUPAC Name2-cyclopentyl-2-[2-(2,4-dimethoxy-5-methylphenyl)ethyl]-4-hydroxy-5-(1,3-thiazol-2-ylsulfanyl)-3H-pyran-6-one
SMILESCOc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Sc3nccs3)C(=O)O2)cc1C
InChIInChI=1S/C24H29NO5S2/c1-15-12-16(20(29-3)13-19(15)28-2)8-9-24(17-6-4-5-7-17)14-18(26)21(22(27)30-24)32-23-25-10-11-31-23/h10-13,17,26H,4-9,14H2,1-3H3
InChIKeyGPAVLHPGBKSKPQ-UHFFFAOYSA-N
XLogP5.84
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.63
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

Analyze 2-cyclopentyl-2-[2-(2,4-dimethoxy-5-methylphenyl)ethyl]-4-hydroxy-5-(1,3-thiazol-2-ylsulfanyl)-3H-pyran-6-one 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 2-cyclopentyl-2-[2-(2,4-dimethoxy-5-methylphenyl)ethyl]-4-hydroxy-5-(1,3-thiazol-2-ylsulfanyl)-3H-pyran-6-one?
The IUPAC name of 2-cyclopentyl-2-[2-(2,4-dimethoxy-5-methylphenyl)ethyl]-4-hydroxy-5-(1,3-thiazol-2-ylsulfanyl)-3H-pyran-6-one (CID 142828012) is 2-cyclopentyl-2-[2-(2,4-dimethoxy-5-methylphenyl)ethyl]-4-hydroxy-5-(1,3-thiazol-2-ylsulfanyl)-3H-pyran-6-one.
What is the SMILES notation for 2-cyclopentyl-2-[2-(2,4-dimethoxy-5-methylphenyl)ethyl]-4-hydroxy-5-(1,3-thiazol-2-ylsulfanyl)-3H-pyran-6-one?
The canonical SMILES for 2-cyclopentyl-2-[2-(2,4-dimethoxy-5-methylphenyl)ethyl]-4-hydroxy-5-(1,3-thiazol-2-ylsulfanyl)-3H-pyran-6-one is COc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Sc3nccs3)C(=O)O2)cc1C.
What is the InChIKey of 2-cyclopentyl-2-[2-(2,4-dimethoxy-5-methylphenyl)ethyl]-4-hydroxy-5-(1,3-thiazol-2-ylsulfanyl)-3H-pyran-6-one?
The InChIKey is GPAVLHPGBKSKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO5S2/c1-15-12-16(20(29-3)13-19(15)28-2)8-9-24(17-6-4-5-7-17)14-18(26)21(22(27)30-24)32-23-25-10-11-31-23/h10-13,17,26H,4-9,14H2,1-3H3.
What are the key properties of 2-cyclopentyl-2-[2-(2,4-dimethoxy-5-methylphenyl)ethyl]-4-hydroxy-5-(1,3-thiazol-2-ylsulfanyl)-3H-pyran-6-one?
2-cyclopentyl-2-[2-(2,4-dimethoxy-5-methylphenyl)ethyl]-4-hydroxy-5-(1,3-thiazol-2-ylsulfanyl)-3H-pyran-6-one has a molecular weight of 475.63 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-2-[2-(2,4-dimethoxy-5-methylphenyl)ethyl]-4-hydroxy-5-(1,3-thiazol-2-ylsulfanyl)-3H-pyran-6-one is sourced from PubChem (CID 142828012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).