N-(3-chlorophenyl)-2-[2-oxo-3-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide

C24H20ClN3O4S2 — CID 3692346

About N-(3-chlorophenyl)-2-[2-oxo-3-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide

N-(3-chlorophenyl)-2-[2-oxo-3-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide (PubChem CID 3692346) has the molecular formula C24H20ClN3O4S2 and a molecular weight of 514.03 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[2-oxo-3-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-2-[2-oxo-3-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide
• PubChem CID: 3692346
• Molecular Formula: C24H20ClN3O4S2
• Molecular Weight: 514.03 g/mol
• Exact Mass: 513.06
• IUPAC Name: N-(3-chlorophenyl)-2-[2-oxo-3-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide
• SMILES: O=C(CN1C(=O)C(=C2SC(=S)N(CC3CCCO3)C2=O)c2ccccc21)Nc1cccc(Cl)c1
• InChI: InChI=1S/C24H20ClN3O4S2/c25-14-5-3-6-15(11-14)26-19(29)13-27-18-9-2-1-8-17(18)20(22(27)30)21-23(31)28(24(33)34-21)12-16-7-4-10-32-16/h1-3,5-6,8-9,11,16H,4,7,10,12-13H2,(H,26,29)
• InChIKey: GCFXKRLHSVEAIU-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.03
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[2-oxo-3-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide?

The IUPAC name of N-(3-chlorophenyl)-2-[2-oxo-3-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide (CID 3692346) is N-(3-chlorophenyl)-2-[2-oxo-3-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide.

What is the SMILES notation for N-(3-chlorophenyl)-2-[2-oxo-3-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide?

The canonical SMILES for N-(3-chlorophenyl)-2-[2-oxo-3-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide is O=C(CN1C(=O)C(=C2SC(=S)N(CC3CCCO3)C2=O)c2ccccc21)Nc1cccc(Cl)c1.

What is the InChIKey of N-(3-chlorophenyl)-2-[2-oxo-3-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide?

The InChIKey is GCFXKRLHSVEAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O4S2/c25-14-5-3-6-15(11-14)26-19(29)13-27-18-9-2-1-8-17(18)20(22(27)30)21-23(31)28(24(33)34-21)12-16-7-4-10-32-16/h1-3,5-6,8-9,11,16H,4,7,10,12-13H2,(H,26,29).

What are the key properties of N-(3-chlorophenyl)-2-[2-oxo-3-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide?

N-(3-chlorophenyl)-2-[2-oxo-3-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide has a molecular weight of 514.03 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-2-[2-oxo-3-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide is sourced from PubChem (CID 3692346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).