(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

IUPAC(5E)-3-(3-methoxyphenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanyl-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one
SMILESCOc1cccc(N2C(=O)/C(=C\c3ccc(C(C)C)cc3)N=C2SC(C)C(=O)N2CCOCC2)c1
InChIInChI=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+
InChIKeyRRFSDIQIDUASBV-LFVJCYFKSA-N
MW493.63 g/mol
LogP4.54
Rot. Bonds6

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 CID16507206
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
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
SMILESCOc1cccc(N2C(=O)/C(=C\c3ccc(C(C)C)cc3)N=C2SC(C)C(=O)N2CCOCC2)c1
InChIInChI=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+
InChIKeyRRFSDIQIDUASBV-LFVJCYFKSA-N
XLogP4.54
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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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).