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

C31H31ClN2O2S2 — CID 89491656

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

(5Z)-5-[[1-benzyl-5-(4-chlorophenyl)-4-(3-hydroxypropyl)pyrrol-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 89491656) has the molecular formula C31H31ClN2O2S2 and a molecular weight of 563.19 g/mol. Its IUPAC name is (5Z)-5-[[1-benzyl-5-(4-chlorophenyl)-4-(3-hydroxypropyl)pyrrol-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[1-benzyl-5-(4-chlorophenyl)-4-(3-hydroxypropyl)pyrrol-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 89491656
• Molecular Formula: C31H31ClN2O2S2
• Molecular Weight: 563.19 g/mol
• Exact Mass: 562.15
• IUPAC Name: (5Z)-5-[[1-benzyl-5-(4-chlorophenyl)-4-(3-hydroxypropyl)pyrrol-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2cc(CCCO)c(-c3ccc(Cl)cc3)n2Cc2ccccc2)SC(=S)N1C1CC2CCC1C2
• InChI: InChI=1S/C31H31ClN2O2S2/c32-25-12-10-22(11-13-25)29-24(7-4-14-35)17-26(33(29)19-20-5-2-1-3-6-20)18-28-30(36)34(31(37)38-28)27-16-21-8-9-23(27)15-21/h1-3,5-6,10-13,17-18,21,23,27,35H,4,7-9,14-16,19H2/b28-18-
• InChIKey: MFFNGZXBKYNWJH-VEILYXNESA-N
• XLogP: 7.17
• TPSA: 45.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.19
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
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 (5Z)-5-[[1-benzyl-5-(4-chlorophenyl)-4-(3-hydroxypropyl)pyrrol-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[1-benzyl-5-(4-chlorophenyl)-4-(3-hydroxypropyl)pyrrol-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 89491656) is (5Z)-5-[[1-benzyl-5-(4-chlorophenyl)-4-(3-hydroxypropyl)pyrrol-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[1-benzyl-5-(4-chlorophenyl)-4-(3-hydroxypropyl)pyrrol-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2cc(CCCO)c(-c3ccc(Cl)cc3)n2Cc2ccccc2)SC(=S)N1C1CC2CCC1C2.

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

The InChIKey is MFFNGZXBKYNWJH-VEILYXNESA-N. The full InChI is InChI=1S/C31H31ClN2O2S2/c32-25-12-10-22(11-13-25)29-24(7-4-14-35)17-26(33(29)19-20-5-2-1-3-6-20)18-28-30(36)34(31(37)38-28)27-16-21-8-9-23(27)15-21/h1-3,5-6,10-13,17-18,21,23,27,35H,4,7-9,14-16,19H2/b28-18-.

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

(5Z)-5-[[1-benzyl-5-(4-chlorophenyl)-4-(3-hydroxypropyl)pyrrol-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 563.19 g/mol, XLogP of 7.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-benzyl-5-(4-chlorophenyl)-4-(3-hydroxypropyl)pyrrol-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 89491656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).