(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3,5-bis(4-chlorophenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C27H21Cl2NOS3 — CID 89491568

About (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3,5-bis(4-chlorophenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3,5-bis(4-chlorophenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 89491568) has the molecular formula C27H21Cl2NOS3 and a molecular weight of 542.58 g/mol. Its IUPAC name is (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3,5-bis(4-chlorophenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3,5-bis(4-chlorophenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 89491568
• Molecular Formula: C27H21Cl2NOS3
• Molecular Weight: 542.58 g/mol
• Exact Mass: 541.02
• IUPAC Name: (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3,5-bis(4-chlorophenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2sc(-c3ccc(Cl)cc3)cc2-c2ccc(Cl)cc2)SC(=S)N1C1CC2CCC1C2
• InChI: InChI=1S/C27H21Cl2NOS3/c28-19-7-3-16(4-8-19)21-13-23(17-5-9-20(29)10-6-17)33-24(21)14-25-26(31)30(27(32)34-25)22-12-15-1-2-18(22)11-15/h3-10,13-15,18,22H,1-2,11-12H2/b25-14-
• InChIKey: PFUZZSGFSOFGON-QFEZKATASA-N
• XLogP: 8.78
• TPSA: 20.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.58
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3,5-bis(4-chlorophenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3,5-bis(4-chlorophenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 89491568) is (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3,5-bis(4-chlorophenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3,5-bis(4-chlorophenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3,5-bis(4-chlorophenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2sc(-c3ccc(Cl)cc3)cc2-c2ccc(Cl)cc2)SC(=S)N1C1CC2CCC1C2.

What is the InChIKey of (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3,5-bis(4-chlorophenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is PFUZZSGFSOFGON-QFEZKATASA-N. The full InChI is InChI=1S/C27H21Cl2NOS3/c28-19-7-3-16(4-8-19)21-13-23(17-5-9-20(29)10-6-17)33-24(21)14-25-26(31)30(27(32)34-25)22-12-15-1-2-18(22)11-15/h3-10,13-15,18,22H,1-2,11-12H2/b25-14-.

What are the key properties of (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3,5-bis(4-chlorophenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3,5-bis(4-chlorophenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 542.58 g/mol, XLogP of 8.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3,5-bis(4-chlorophenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 89491568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).