5-[[4-[4-(3-methyl-3-bicyclo[3.2.0]heptanyl)-1,3-thiazol-2-yl]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C34H29N3O3S2 — CID 91105384

About 5-[[4-[4-(3-methyl-3-bicyclo[3.2.0]heptanyl)-1,3-thiazol-2-yl]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[4-[4-(3-methyl-3-bicyclo[3.2.0]heptanyl)-1,3-thiazol-2-yl]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91105384) has the molecular formula C34H29N3O3S2 and a molecular weight of 591.76 g/mol. Its IUPAC name is 5-[[4-[4-(3-methyl-3-bicyclo[3.2.0]heptanyl)-1,3-thiazol-2-yl]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[[4-[4-(3-methyl-3-bicyclo[3.2.0]heptanyl)-1,3-thiazol-2-yl]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 91105384
• Molecular Formula: C34H29N3O3S2
• Molecular Weight: 591.76 g/mol
• Exact Mass: 591.17
• IUPAC Name: 5-[[4-[4-(3-methyl-3-bicyclo[3.2.0]heptanyl)-1,3-thiazol-2-yl]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CC1(c2csc(-c3ccc(C=C4C(=O)NC(=S)N(c5ccc(Oc6ccccc6)cc5)C4=O)cc3)n2)CC2CCC2C1
• InChI: InChI=1S/C34H29N3O3S2/c1-34(18-23-11-12-24(23)19-34)29-20-42-31(35-29)22-9-7-21(8-10-22)17-28-30(38)36-33(41)37(32(28)39)25-13-15-27(16-14-25)40-26-5-3-2-4-6-26/h2-10,13-17,20,23-24H,11-12,18-19H2,1H3,(H,36,38,41)
• InChIKey: BVIQXLHUSFYVKJ-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.76
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-(3-methyl-3-bicyclo[3.2.0]heptanyl)-1,3-thiazol-2-yl]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[[4-[4-(3-methyl-3-bicyclo[3.2.0]heptanyl)-1,3-thiazol-2-yl]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91105384) is 5-[[4-[4-(3-methyl-3-bicyclo[3.2.0]heptanyl)-1,3-thiazol-2-yl]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 5-[[4-[4-(3-methyl-3-bicyclo[3.2.0]heptanyl)-1,3-thiazol-2-yl]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 5-[[4-[4-(3-methyl-3-bicyclo[3.2.0]heptanyl)-1,3-thiazol-2-yl]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CC1(c2csc(-c3ccc(C=C4C(=O)NC(=S)N(c5ccc(Oc6ccccc6)cc5)C4=O)cc3)n2)CC2CCC2C1.

What is the InChIKey of 5-[[4-[4-(3-methyl-3-bicyclo[3.2.0]heptanyl)-1,3-thiazol-2-yl]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is BVIQXLHUSFYVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N3O3S2/c1-34(18-23-11-12-24(23)19-34)29-20-42-31(35-29)22-9-7-21(8-10-22)17-28-30(38)36-33(41)37(32(28)39)25-13-15-27(16-14-25)40-26-5-3-2-4-6-26/h2-10,13-17,20,23-24H,11-12,18-19H2,1H3,(H,36,38,41).

What are the key properties of 5-[[4-[4-(3-methyl-3-bicyclo[3.2.0]heptanyl)-1,3-thiazol-2-yl]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

5-[[4-[4-(3-methyl-3-bicyclo[3.2.0]heptanyl)-1,3-thiazol-2-yl]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 591.76 g/mol, XLogP of 7.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[4-(3-methyl-3-bicyclo[3.2.0]heptanyl)-1,3-thiazol-2-yl]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91105384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).