(5Z)-5-[[1-[2-(4-chlorophenyl)sulfanylethyl]indol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

C27H22ClN3OS2 — CID 137107855

About (5Z)-5-[[1-[2-(4-chlorophenyl)sulfanylethyl]indol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[[1-[2-(4-chlorophenyl)sulfanylethyl]indol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137107855) has the molecular formula C27H22ClN3OS2 and a molecular weight of 504.08 g/mol. Its IUPAC name is (5Z)-5-[[1-[2-(4-chlorophenyl)sulfanylethyl]indol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[2-(4-chlorophenyl)sulfanylethyl]indol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137107855
• Molecular Formula: C27H22ClN3OS2
• Molecular Weight: 504.08 g/mol
• Exact Mass: 503.09
• IUPAC Name: (5Z)-5-[[1-[2-(4-chlorophenyl)sulfanylethyl]indol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(/N=C2\NC(=O)/C(=C/c3cn(CCSc4ccc(Cl)cc4)c4ccccc34)S2)cc1
• InChI: InChI=1S/C27H22ClN3OS2/c1-18-6-10-21(11-7-18)29-27-30-26(32)25(34-27)16-19-17-31(24-5-3-2-4-23(19)24)14-15-33-22-12-8-20(28)9-13-22/h2-13,16-17H,14-15H2,1H3,(H,29,30,32)/b25-16-
• InChIKey: ASVCAFPXLFJFHB-XYGWBWBKSA-N
• XLogP: 7.29
• TPSA: 46.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.08
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-[2-(4-chlorophenyl)sulfanylethyl]indol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[1-[2-(4-chlorophenyl)sulfanylethyl]indol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (CID 137107855) is (5Z)-5-[[1-[2-(4-chlorophenyl)sulfanylethyl]indol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[1-[2-(4-chlorophenyl)sulfanylethyl]indol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[1-[2-(4-chlorophenyl)sulfanylethyl]indol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is Cc1ccc(/N=C2\NC(=O)/C(=C/c3cn(CCSc4ccc(Cl)cc4)c4ccccc34)S2)cc1.

What is the InChIKey of (5Z)-5-[[1-[2-(4-chlorophenyl)sulfanylethyl]indol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is ASVCAFPXLFJFHB-XYGWBWBKSA-N. The full InChI is InChI=1S/C27H22ClN3OS2/c1-18-6-10-21(11-7-18)29-27-30-26(32)25(34-27)16-19-17-31(24-5-3-2-4-23(19)24)14-15-33-22-12-8-20(28)9-13-22/h2-13,16-17H,14-15H2,1H3,(H,29,30,32)/b25-16-.

What are the key properties of (5Z)-5-[[1-[2-(4-chlorophenyl)sulfanylethyl]indol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

(5Z)-5-[[1-[2-(4-chlorophenyl)sulfanylethyl]indol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 504.08 g/mol, XLogP of 7.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-[2-(4-chlorophenyl)sulfanylethyl]indol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137107855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).