1-[(5Z)-5-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea

C26H16Cl3FN4O2S2 — CID 126376131

About 1-[(5Z)-5-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea

1-[(5Z)-5-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea (PubChem CID 126376131) has the molecular formula C26H16Cl3FN4O2S2 and a molecular weight of 605.93 g/mol. Its IUPAC name is 1-[(5Z)-5-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-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-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea
• PubChem CID: 126376131
• Molecular Formula: C26H16Cl3FN4O2S2
• Molecular Weight: 605.93 g/mol
• Exact Mass: 603.98
• IUPAC Name: 1-[(5Z)-5-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea
• SMILES: O=C(Nc1ccc(Cl)c(Cl)c1)NN1C(=O)/C(=C/c2cn(Cc3ccc(F)cc3Cl)c3ccccc23)SC1=S
• InChI: InChI=1S/C26H16Cl3FN4O2S2/c27-19-8-7-17(11-21(19)29)31-25(36)32-34-24(35)23(38-26(34)37)9-15-13-33(22-4-2-1-3-18(15)22)12-14-5-6-16(30)10-20(14)28/h1-11,13H,12H2,(H2,31,32,36)/b23-9-
• InChIKey: JEVJOLDJVPNDPA-AQHIEDMUSA-N
• XLogP: 7.73
• TPSA: 66.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.93
LogP ≤ 5	7.73
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-[(2-chloro-4-fluorophenyl)methyl]indol-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-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea (CID 126376131) is 1-[(5Z)-5-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-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-[(2-chloro-4-fluorophenyl)methyl]indol-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-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea is O=C(Nc1ccc(Cl)c(Cl)c1)NN1C(=O)/C(=C/c2cn(Cc3ccc(F)cc3Cl)c3ccccc23)SC1=S.

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

The InChIKey is JEVJOLDJVPNDPA-AQHIEDMUSA-N. The full InChI is InChI=1S/C26H16Cl3FN4O2S2/c27-19-8-7-17(11-21(19)29)31-25(36)32-34-24(35)23(38-26(34)37)9-15-13-33(22-4-2-1-3-18(15)22)12-14-5-6-16(30)10-20(14)28/h1-11,13H,12H2,(H2,31,32,36)/b23-9-.

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

1-[(5Z)-5-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea has a molecular weight of 605.93 g/mol, XLogP of 7.73, 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-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 126376131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).