1-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea

C27H20Cl2N4O2S2 — CID 126375716

About 1-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea

1-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea (PubChem CID 126375716) has the molecular formula C27H20Cl2N4O2S2 and a molecular weight of 567.52 g/mol. Its IUPAC name is 1-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea
• PubChem CID: 126375716
• Molecular Formula: C27H20Cl2N4O2S2
• Molecular Weight: 567.52 g/mol
• Exact Mass: 566.04
• IUPAC Name: 1-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea
• SMILES: Cc1c(/C=C2\SC(=S)N(NC(=O)Nc3ccc(Cl)c(Cl)c3)C2=O)c2ccccc2n1Cc1ccccc1
• InChI: InChI=1S/C27H20Cl2N4O2S2/c1-16-20(19-9-5-6-10-23(19)32(16)15-17-7-3-2-4-8-17)14-24-25(34)33(27(36)37-24)31-26(35)30-18-11-12-21(28)22(29)13-18/h2-14H,15H2,1H3,(H2,30,31,35)/b24-14-
• InChIKey: FILXWYYZKWUMGP-OYKKKHCWSA-N
• XLogP: 7.24
• TPSA: 66.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.52
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 1-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea?

The IUPAC name of 1-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea (CID 126375716) is 1-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea.

What is the SMILES notation for 1-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea?

The canonical SMILES for 1-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea is Cc1c(/C=C2\SC(=S)N(NC(=O)Nc3ccc(Cl)c(Cl)c3)C2=O)c2ccccc2n1Cc1ccccc1.

What is the InChIKey of 1-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea?

The InChIKey is FILXWYYZKWUMGP-OYKKKHCWSA-N. The full InChI is InChI=1S/C27H20Cl2N4O2S2/c1-16-20(19-9-5-6-10-23(19)32(16)15-17-7-3-2-4-8-17)14-24-25(34)33(27(36)37-24)31-26(35)30-18-11-12-21(28)22(29)13-18/h2-14H,15H2,1H3,(H2,30,31,35)/b24-14-.

What are the key properties of 1-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea?

1-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea has a molecular weight of 567.52 g/mol, XLogP of 7.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 126375716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).