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

C22H17ClN2O4S2 — CID 4250408

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

methyl 2-[5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (PubChem CID 4250408) has the molecular formula C22H17ClN2O4S2 and a molecular weight of 472.98 g/mol. Its IUPAC name is methyl 2-[5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl 2-[5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
• PubChem CID: 4250408
• Molecular Formula: C22H17ClN2O4S2
• Molecular Weight: 472.98 g/mol
• Exact Mass: 472.03
• IUPAC Name: methyl 2-[5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
• SMILES: COC(=O)C(C)N1C(=O)C(=C2C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)SC1=S
• InChI: InChI=1S/C22H17ClN2O4S2/c1-12(21(28)29-2)25-20(27)18(31-22(25)30)17-15-5-3-4-6-16(15)24(19(17)26)11-13-7-9-14(23)10-8-13/h3-10,12H,11H2,1-2H3
• InChIKey: GRECDUDMDXANTA-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 66.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.98
LogP ≤ 5	4.02
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 methyl 2-[5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?

The IUPAC name of methyl 2-[5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (CID 4250408) is methyl 2-[5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.

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

The canonical SMILES for methyl 2-[5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is COC(=O)C(C)N1C(=O)C(=C2C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)SC1=S.

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

The InChIKey is GRECDUDMDXANTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O4S2/c1-12(21(28)29-2)25-20(27)18(31-22(25)30)17-15-5-3-4-6-16(15)24(19(17)26)11-13-7-9-14(23)10-8-13/h3-10,12H,11H2,1-2H3.

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

methyl 2-[5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 472.98 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 4250408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).