(5E)-3-(3-methoxyphenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanyl-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one

C27H31N3O4S — CID 16507206

About (5E)-3-(3-methoxyphenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanyl-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one

(5E)-3-(3-methoxyphenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanyl-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one (PubChem CID 16507206) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is (5E)-3-(3-methoxyphenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanyl-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one.

Molecular Properties

• Compound Name: (5E)-3-(3-methoxyphenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanyl-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one
• PubChem CID: 16507206
• Molecular Formula: C27H31N3O4S
• Molecular Weight: 493.63 g/mol
• Exact Mass: 493.20
• IUPAC Name: (5E)-3-(3-methoxyphenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanyl-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one
• SMILES: COc1cccc(N2C(=O)/C(=C\c3ccc(C(C)C)cc3)N=C2SC(C)C(=O)N2CCOCC2)c1
• InChI: InChI=1S/C27H31N3O4S/c1-18(2)21-10-8-20(9-11-21)16-24-26(32)30(22-6-5-7-23(17-22)33-4)27(28-24)35-19(3)25(31)29-12-14-34-15-13-29/h5-11,16-19H,12-15H2,1-4H3/b24-16+
• InChIKey: RRFSDIQIDUASBV-LFVJCYFKSA-N
• XLogP: 4.54
• TPSA: 71.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.63
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3-methoxyphenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanyl-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one?

The IUPAC name of (5E)-3-(3-methoxyphenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanyl-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one (CID 16507206) is (5E)-3-(3-methoxyphenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanyl-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one.

What is the SMILES notation for (5E)-3-(3-methoxyphenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanyl-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one?

The canonical SMILES for (5E)-3-(3-methoxyphenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanyl-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one is COc1cccc(N2C(=O)/C(=C\c3ccc(C(C)C)cc3)N=C2SC(C)C(=O)N2CCOCC2)c1.

What is the InChIKey of (5E)-3-(3-methoxyphenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanyl-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one?

The InChIKey is RRFSDIQIDUASBV-LFVJCYFKSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-18(2)21-10-8-20(9-11-21)16-24-26(32)30(22-6-5-7-23(17-22)33-4)27(28-24)35-19(3)25(31)29-12-14-34-15-13-29/h5-11,16-19H,12-15H2,1-4H3/b24-16+.

What are the key properties of (5E)-3-(3-methoxyphenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanyl-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one?

(5E)-3-(3-methoxyphenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanyl-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one has a molecular weight of 493.63 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(3-methoxyphenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanyl-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one is sourced from PubChem (CID 16507206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).