2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(6,7,8-trimethyl-2,3-dihydro-1,4-benzodithiin-5-yl)cyclohex-2-en-1-one

C22H29NO3S2 — CID 135702395

About 2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(6,7,8-trimethyl-2,3-dihydro-1,4-benzodithiin-5-yl)cyclohex-2-en-1-one

2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(6,7,8-trimethyl-2,3-dihydro-1,4-benzodithiin-5-yl)cyclohex-2-en-1-one (PubChem CID 135702395) has the molecular formula C22H29NO3S2 and a molecular weight of 419.61 g/mol. Its IUPAC name is 2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(6,7,8-trimethyl-2,3-dihydro-1,4-benzodithiin-5-yl)cyclohex-2-en-1-one.

Molecular Properties

• Compound Name: 2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(6,7,8-trimethyl-2,3-dihydro-1,4-benzodithiin-5-yl)cyclohex-2-en-1-one
• PubChem CID: 135702395
• Molecular Formula: C22H29NO3S2
• Molecular Weight: 419.61 g/mol
• Exact Mass: 419.16
• IUPAC Name: 2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(6,7,8-trimethyl-2,3-dihydro-1,4-benzodithiin-5-yl)cyclohex-2-en-1-one
• SMILES: CCO/N=C(/CC)C1=C(O)CC(c2c(C)c(C)c(C)c3c2SCCS3)CC1=O
• InChI: InChI=1S/C22H29NO3S2/c1-6-16(23-26-7-2)20-17(24)10-15(11-18(20)25)19-13(4)12(3)14(5)21-22(19)28-9-8-27-21/h15,24H,6-11H2,1-5H3/b23-16-
• InChIKey: QDELZZNIPBVWDP-KQWNVCNZSA-N
• XLogP: 5.87
• TPSA: 58.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.61
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(6,7,8-trimethyl-2,3-dihydro-1,4-benzodithiin-5-yl)cyclohex-2-en-1-one?

The IUPAC name of 2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(6,7,8-trimethyl-2,3-dihydro-1,4-benzodithiin-5-yl)cyclohex-2-en-1-one (CID 135702395) is 2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(6,7,8-trimethyl-2,3-dihydro-1,4-benzodithiin-5-yl)cyclohex-2-en-1-one.

What is the SMILES notation for 2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(6,7,8-trimethyl-2,3-dihydro-1,4-benzodithiin-5-yl)cyclohex-2-en-1-one?

The canonical SMILES for 2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(6,7,8-trimethyl-2,3-dihydro-1,4-benzodithiin-5-yl)cyclohex-2-en-1-one is CCO/N=C(/CC)C1=C(O)CC(c2c(C)c(C)c(C)c3c2SCCS3)CC1=O.

What is the InChIKey of 2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(6,7,8-trimethyl-2,3-dihydro-1,4-benzodithiin-5-yl)cyclohex-2-en-1-one?

The InChIKey is QDELZZNIPBVWDP-KQWNVCNZSA-N. The full InChI is InChI=1S/C22H29NO3S2/c1-6-16(23-26-7-2)20-17(24)10-15(11-18(20)25)19-13(4)12(3)14(5)21-22(19)28-9-8-27-21/h15,24H,6-11H2,1-5H3/b23-16-.

What are the key properties of 2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(6,7,8-trimethyl-2,3-dihydro-1,4-benzodithiin-5-yl)cyclohex-2-en-1-one?

2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(6,7,8-trimethyl-2,3-dihydro-1,4-benzodithiin-5-yl)cyclohex-2-en-1-one has a molecular weight of 419.61 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(6,7,8-trimethyl-2,3-dihydro-1,4-benzodithiin-5-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 135702395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).