3-[[3-chloro-4-(4-methoxyphenyl)-8,8-dimethyl-7-oxo-5,6-dihydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]-1,3-thiazolidine-2,4-dione

C24H21ClN2O4S2 — CID 10228824

About 3-[[3-chloro-4-(4-methoxyphenyl)-8,8-dimethyl-7-oxo-5,6-dihydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]-1,3-thiazolidine-2,4-dione

3-[[3-chloro-4-(4-methoxyphenyl)-8,8-dimethyl-7-oxo-5,6-dihydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 10228824) has the molecular formula C24H21ClN2O4S2 and a molecular weight of 501.03 g/mol. Its IUPAC name is 3-[[3-chloro-4-(4-methoxyphenyl)-8,8-dimethyl-7-oxo-5,6-dihydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[[3-chloro-4-(4-methoxyphenyl)-8,8-dimethyl-7-oxo-5,6-dihydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 10228824
• Molecular Formula: C24H21ClN2O4S2
• Molecular Weight: 501.03 g/mol
• Exact Mass: 500.06
• IUPAC Name: 3-[[3-chloro-4-(4-methoxyphenyl)-8,8-dimethyl-7-oxo-5,6-dihydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]-1,3-thiazolidine-2,4-dione
• SMILES: COc1ccc(-c2c(Cl)c(CN3C(=O)CSC3=O)nc3sc4c(c23)CCC(=O)C4(C)C)cc1
• InChI: InChI=1S/C24H21ClN2O4S2/c1-24(2)16(28)9-8-14-19-18(12-4-6-13(31-3)7-5-12)20(25)15(26-22(19)33-21(14)24)10-27-17(29)11-32-23(27)30/h4-7H,8-11H2,1-3H3
• InChIKey: JKOBHYJXGARTLY-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 76.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.03
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-4-(4-methoxyphenyl)-8,8-dimethyl-7-oxo-5,6-dihydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 3-[[3-chloro-4-(4-methoxyphenyl)-8,8-dimethyl-7-oxo-5,6-dihydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]-1,3-thiazolidine-2,4-dione (CID 10228824) is 3-[[3-chloro-4-(4-methoxyphenyl)-8,8-dimethyl-7-oxo-5,6-dihydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 3-[[3-chloro-4-(4-methoxyphenyl)-8,8-dimethyl-7-oxo-5,6-dihydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 3-[[3-chloro-4-(4-methoxyphenyl)-8,8-dimethyl-7-oxo-5,6-dihydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]-1,3-thiazolidine-2,4-dione is COc1ccc(-c2c(Cl)c(CN3C(=O)CSC3=O)nc3sc4c(c23)CCC(=O)C4(C)C)cc1.

What is the InChIKey of 3-[[3-chloro-4-(4-methoxyphenyl)-8,8-dimethyl-7-oxo-5,6-dihydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is JKOBHYJXGARTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O4S2/c1-24(2)16(28)9-8-14-19-18(12-4-6-13(31-3)7-5-12)20(25)15(26-22(19)33-21(14)24)10-27-17(29)11-32-23(27)30/h4-7H,8-11H2,1-3H3.

What are the key properties of 3-[[3-chloro-4-(4-methoxyphenyl)-8,8-dimethyl-7-oxo-5,6-dihydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]-1,3-thiazolidine-2,4-dione?

3-[[3-chloro-4-(4-methoxyphenyl)-8,8-dimethyl-7-oxo-5,6-dihydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 501.03 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-chloro-4-(4-methoxyphenyl)-8,8-dimethyl-7-oxo-5,6-dihydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10228824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).