3-chloro-2-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid

C23H19ClN2O5S2 — CID 59744314

About 3-chloro-2-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid

3-chloro-2-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid (PubChem CID 59744314) has the molecular formula C23H19ClN2O5S2 and a molecular weight of 503.00 g/mol. Its IUPAC name is 3-chloro-2-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid.

Molecular Properties

• Compound Name: 3-chloro-2-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid
• PubChem CID: 59744314
• Molecular Formula: C23H19ClN2O5S2
• Molecular Weight: 503.00 g/mol
• Exact Mass: 502.04
• IUPAC Name: 3-chloro-2-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid
• SMILES: COc1ccc(-c2c(Cl)c(CN3C(=O)CSC3=O)nc3sc4c(c23)CCC(C(=O)O)C4)cc1
• InChI: InChI=1S/C23H19ClN2O5S2/c1-31-13-5-2-11(3-6-13)18-19-14-7-4-12(22(28)29)8-16(14)33-21(19)25-15(20(18)24)9-26-17(27)10-32-23(26)30/h2-3,5-6,12H,4,7-10H2,1H3,(H,28,29)
• InChIKey: KLIYDJQJDQNXRC-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 96.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.00
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
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-chloro-2-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid?

The IUPAC name of 3-chloro-2-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid (CID 59744314) is 3-chloro-2-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid.

What is the SMILES notation for 3-chloro-2-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid?

The canonical SMILES for 3-chloro-2-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid is COc1ccc(-c2c(Cl)c(CN3C(=O)CSC3=O)nc3sc4c(c23)CCC(C(=O)O)C4)cc1.

What is the InChIKey of 3-chloro-2-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid?

The InChIKey is KLIYDJQJDQNXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O5S2/c1-31-13-5-2-11(3-6-13)18-19-14-7-4-12(22(28)29)8-16(14)33-21(19)25-15(20(18)24)9-26-17(27)10-32-23(26)30/h2-3,5-6,12H,4,7-10H2,1H3,(H,28,29).

What are the key properties of 3-chloro-2-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid?

3-chloro-2-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid has a molecular weight of 503.00 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-2-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 59744314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).