(5Z)-3-(3-methoxyphenyl)-2-methylsulfanyl-5-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-4-one

C21H22N2O5S — CID 46246793

IUPAC(5Z)-3-(3-methoxyphenyl)-2-methylsulfanyl-5-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-4-one
SMILESCOc1cccc(N2C(=O)/C(=C/c3cc(OC)c(OC)cc3OC)N=C2SC)c1
InChIInChI=1S/C21H22N2O5S/c1-25-15-8-6-7-14(11-15)23-20(24)16(22-21(23)29-5)9-13-10-18(27-3)19(28-4)12-17(13)26-2/h6-12H,1-5H3/b16-9-
InChIKeyMROALQHVKAGXSD-SXGWCWSVSA-N
MW414.48 g/mol
LogP3.83
Rot. Bonds6

About (5Z)-3-(3-methoxyphenyl)-2-methylsulfanyl-5-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-4-one

(5Z)-3-(3-methoxyphenyl)-2-methylsulfanyl-5-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-4-one (PubChem CID 46246793) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is (5Z)-3-(3-methoxyphenyl)-2-methylsulfanyl-5-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-4-one.

Molecular Properties

Compound Name(5Z)-3-(3-methoxyphenyl)-2-methylsulfanyl-5-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-4-one
PubChem CID46246793
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name(5Z)-3-(3-methoxyphenyl)-2-methylsulfanyl-5-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-4-one
SMILESCOc1cccc(N2C(=O)/C(=C/c3cc(OC)c(OC)cc3OC)N=C2SC)c1
InChIInChI=1S/C21H22N2O5S/c1-25-15-8-6-7-14(11-15)23-20(24)16(22-21(23)29-5)9-13-10-18(27-3)19(28-4)12-17(13)26-2/h6-12H,1-5H3/b16-9-
InChIKeyMROALQHVKAGXSD-SXGWCWSVSA-N
XLogP3.83
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(3-methoxyphenyl)-2-methylsulfanyl-5-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-4-one?
The IUPAC name of (5Z)-3-(3-methoxyphenyl)-2-methylsulfanyl-5-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-4-one (CID 46246793) is (5Z)-3-(3-methoxyphenyl)-2-methylsulfanyl-5-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-4-one.
What is the SMILES notation for (5Z)-3-(3-methoxyphenyl)-2-methylsulfanyl-5-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-4-one?
The canonical SMILES for (5Z)-3-(3-methoxyphenyl)-2-methylsulfanyl-5-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-4-one is COc1cccc(N2C(=O)/C(=C/c3cc(OC)c(OC)cc3OC)N=C2SC)c1.
What is the InChIKey of (5Z)-3-(3-methoxyphenyl)-2-methylsulfanyl-5-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-4-one?
The InChIKey is MROALQHVKAGXSD-SXGWCWSVSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-25-15-8-6-7-14(11-15)23-20(24)16(22-21(23)29-5)9-13-10-18(27-3)19(28-4)12-17(13)26-2/h6-12H,1-5H3/b16-9-.
What are the key properties of (5Z)-3-(3-methoxyphenyl)-2-methylsulfanyl-5-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-4-one?
(5Z)-3-(3-methoxyphenyl)-2-methylsulfanyl-5-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-4-one has a molecular weight of 414.48 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(3-methoxyphenyl)-2-methylsulfanyl-5-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-4-one is sourced from PubChem (CID 46246793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).