2-[(5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

C20H12ClN2O4S2- — CID 2130912

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

2-[(5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (PubChem CID 2130912) has the molecular formula C20H12ClN2O4S2- and a molecular weight of 443.91 g/mol. Its IUPAC name is 2-[(5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 2130912
• Molecular Formula: C20H12ClN2O4S2-
• Molecular Weight: 443.91 g/mol
• Exact Mass: 442.99
• IUPAC Name: 2-[(5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
• SMILES: O=C([O-])CN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3Cl)c3ccccc32)SC1=S
• InChI: InChI=1S/C20H13ClN2O4S2/c21-13-7-3-1-5-11(13)9-22-14-8-4-2-6-12(14)16(18(22)26)17-19(27)23(10-15(24)25)20(28)29-17/h1-8H,9-10H2,(H,24,25)/p-1/b17-16-
• InChIKey: SYRWCMVZBIORDX-MSUUIHNZSA-M
• XLogP: 2.21
• TPSA: 80.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.91
LogP ≤ 5	2.21
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 2-[(5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of 2-[(5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (CID 2130912) is 2-[(5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.

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

The canonical SMILES for 2-[(5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is O=C([O-])CN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3Cl)c3ccccc32)SC1=S.

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

The InChIKey is SYRWCMVZBIORDX-MSUUIHNZSA-M. The full InChI is InChI=1S/C20H13ClN2O4S2/c21-13-7-3-1-5-11(13)9-22-14-8-4-2-6-12(14)16(18(22)26)17-19(27)23(10-15(24)25)20(28)29-17/h1-8H,9-10H2,(H,24,25)/p-1/b17-16-.

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

2-[(5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate has a molecular weight of 443.91 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 2130912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).