[(E)-1-[1-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] N-methylcarbamate

C35H50N2O4S — CID 10167477

About [(E)-1-[1-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] N-methylcarbamate

[(E)-1-[1-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] N-methylcarbamate (PubChem CID 10167477) has the molecular formula C35H50N2O4S and a molecular weight of 594.86 g/mol. Its IUPAC name is [(E)-1-[1-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] N-methylcarbamate.

Molecular Properties

• Compound Name: [(E)-1-[1-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] N-methylcarbamate
• PubChem CID: 10167477
• Molecular Formula: C35H50N2O4S
• Molecular Weight: 594.86 g/mol
• Exact Mass: 594.35
• IUPAC Name: [(E)-1-[1-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] N-methylcarbamate
• SMILES: C=C1/C(=C\C=C2/CCCC3(C)C(C/C=C/C(OC(=O)NC)C4(c5ncc(CCCC)s5)CC4)CCC23)CC(O)CC1O
• InChI: InChI=1S/C35H50N2O4S/c1-5-6-11-28-22-37-32(42-28)35(18-19-35)31(41-33(40)36-4)12-7-10-26-15-16-29-24(9-8-17-34(26,29)3)13-14-25-20-27(38)21-30(39)23(25)2/h7,12-14,22,26-27,29-31,38-39H,2,5-6,8-11,15-21H2,1,3-4H3,(H,36,40)/b12-7+,24-13+,25-14-
• InChIKey: FXLJBJLLGUGQEC-YRASDYPNSA-N
• XLogP: 7.33
• TPSA: 91.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.86
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[1-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] N-methylcarbamate?

The IUPAC name of [(E)-1-[1-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] N-methylcarbamate (CID 10167477) is [(E)-1-[1-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] N-methylcarbamate.

What is the SMILES notation for [(E)-1-[1-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] N-methylcarbamate?

The canonical SMILES for [(E)-1-[1-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] N-methylcarbamate is C=C1/C(=C\C=C2/CCCC3(C)C(C/C=C/C(OC(=O)NC)C4(c5ncc(CCCC)s5)CC4)CCC23)CC(O)CC1O.

What is the InChIKey of [(E)-1-[1-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] N-methylcarbamate?

The InChIKey is FXLJBJLLGUGQEC-YRASDYPNSA-N. The full InChI is InChI=1S/C35H50N2O4S/c1-5-6-11-28-22-37-32(42-28)35(18-19-35)31(41-33(40)36-4)12-7-10-26-15-16-29-24(9-8-17-34(26,29)3)13-14-25-20-27(38)21-30(39)23(25)2/h7,12-14,22,26-27,29-31,38-39H,2,5-6,8-11,15-21H2,1,3-4H3,(H,36,40)/b12-7+,24-13+,25-14-.

What are the key properties of [(E)-1-[1-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] N-methylcarbamate?

[(E)-1-[1-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] N-methylcarbamate has a molecular weight of 594.86 g/mol, XLogP of 7.33, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-1-[1-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] N-methylcarbamate is sourced from PubChem (CID 10167477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).