(5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H17ClN2O4S3 — CID 2130933

About (5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2130933) has the molecular formula C22H17ClN2O4S3 and a molecular weight of 505.04 g/mol. Its IUPAC name is (5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2130933
• Molecular Formula: C22H17ClN2O4S3
• Molecular Weight: 505.04 g/mol
• Exact Mass: 504.00
• IUPAC Name: (5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c2ccccc2N1Cc1ccccc1Cl
• InChI: InChI=1S/C22H17ClN2O4S3/c23-16-7-3-1-5-13(16)11-24-17-8-4-2-6-15(17)18(20(24)26)19-21(27)25(22(30)31-19)14-9-10-32(28,29)12-14/h1-8,14H,9-12H2/b19-18-/t14-/m0/s1
• InChIKey: CGNPMTXKLMAARE-JGWKNBOWSA-N
• XLogP: 3.65
• TPSA: 74.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.04
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	0
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 (5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2130933) is (5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c2ccccc2N1Cc1ccccc1Cl.

What is the InChIKey of (5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is CGNPMTXKLMAARE-JGWKNBOWSA-N. The full InChI is InChI=1S/C22H17ClN2O4S3/c23-16-7-3-1-5-13(16)11-24-17-8-4-2-6-15(17)18(20(24)26)19-21(27)25(22(30)31-19)14-9-10-32(28,29)12-14/h1-8,14H,9-12H2/b19-18-/t14-/m0/s1.

What are the key properties of (5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 505.04 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2130933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).