(5Z)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one

C30H29N3O3S — CID 16533209

About (5Z)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one

(5Z)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one (PubChem CID 16533209) has the molecular formula C30H29N3O3S and a molecular weight of 511.65 g/mol. Its IUPAC name is (5Z)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one.

Molecular Properties

• Compound Name: (5Z)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
• PubChem CID: 16533209
• Molecular Formula: C30H29N3O3S
• Molecular Weight: 511.65 g/mol
• Exact Mass: 511.19
• IUPAC Name: (5Z)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
• SMILES: COc1ccc(/C=C2\N=C(SCC(=O)N3CCCc4ccccc43)N(c3cc(C)cc(C)c3)C2=O)cc1
• InChI: InChI=1S/C30H29N3O3S/c1-20-15-21(2)17-24(16-20)33-29(35)26(18-22-10-12-25(36-3)13-11-22)31-30(33)37-19-28(34)32-14-6-8-23-7-4-5-9-27(23)32/h4-5,7,9-13,15-18H,6,8,14,19H2,1-3H3/b26-18-
• InChIKey: SPDOJNTZRUYZDL-ITYLOYPMSA-N
• XLogP: 5.77
• TPSA: 62.21 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.65
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one?

The IUPAC name of (5Z)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one (CID 16533209) is (5Z)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one.

What is the SMILES notation for (5Z)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one?

The canonical SMILES for (5Z)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one is COc1ccc(/C=C2\N=C(SCC(=O)N3CCCc4ccccc43)N(c3cc(C)cc(C)c3)C2=O)cc1.

What is the InChIKey of (5Z)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one?

The InChIKey is SPDOJNTZRUYZDL-ITYLOYPMSA-N. The full InChI is InChI=1S/C30H29N3O3S/c1-20-15-21(2)17-24(16-20)33-29(35)26(18-22-10-12-25(36-3)13-11-22)31-30(33)37-19-28(34)32-14-6-8-23-7-4-5-9-27(23)32/h4-5,7,9-13,15-18H,6,8,14,19H2,1-3H3/b26-18-.

What are the key properties of (5Z)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one?

(5Z)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one has a molecular weight of 511.65 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one is sourced from PubChem (CID 16533209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).