(5Z)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one

C28H25N3O4S — CID 6519702

IUPAC(5Z)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
SMILESCOc1ccc(/C=C2\N=C(SCC(=O)N3CCc4ccccc43)N(c3cccc(OC)c3)C2=O)cc1
InChIInChI=1S/C28H25N3O4S/c1-34-22-12-10-19(11-13-22)16-24-27(33)31(21-7-5-8-23(17-21)35-2)28(29-24)36-18-26(32)30-15-14-20-6-3-4-9-25(20)30/h3-13,16-17H,14-15,18H2,1-2H3/b24-16-
InChIKeyQWFBIRZDEKXTCS-JLPGSUDCSA-N
MW499.59 g/mol
LogP4.77
Rot. Bonds6

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

(5Z)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one (PubChem CID 6519702) has the molecular formula C28H25N3O4S and a molecular weight of 499.59 g/mol. Its IUPAC name is (5Z)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one.

Molecular Properties

Compound Name(5Z)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
PubChem CID6519702
Molecular FormulaC28H25N3O4S
Molecular Weight499.59 g/mol
Exact Mass499.16
IUPAC Name(5Z)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
SMILESCOc1ccc(/C=C2\N=C(SCC(=O)N3CCc4ccccc43)N(c3cccc(OC)c3)C2=O)cc1
InChIInChI=1S/C28H25N3O4S/c1-34-22-12-10-19(11-13-22)16-24-27(33)31(21-7-5-8-23(17-21)35-2)28(29-24)36-18-26(32)30-15-14-20-6-3-4-9-25(20)30/h3-13,16-17H,14-15,18H2,1-2H3/b24-16-
InChIKeyQWFBIRZDEKXTCS-JLPGSUDCSA-N
XLogP4.77
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-{[(2E)-3-allyl-4-(4-methoxyphenyl)-1,3-thiazol-2(3H)-ylidene]amino}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 981927
(5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-phenylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 3093700
2-[2-(2,3-Dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(2,5-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 3380981
2-((2-(indolin-1-yl)-2-oxoethyl)thio)-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 4295876
(5E)-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(2-oxidanylideneoxolan-3-yl)sulfanyl-imidazol-4-one
CID 15945141
5-[(4-Methoxyphenyl)methylene]-3-phenyl-2-(phenylazamethylene)-1,3-thiazolidin-4-one
CID 1560309
1-Benzyl-3'-(3-methoxyphenyl)-1,2-dihydrospiro[indole-3,2'-[1,3]thiazolidine]-2,4'-dione
CID 16023112
5-(5-Methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-phenylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 3473896
2-((3-benzyl-6-methyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(3-methoxyphenyl)acetamide
CID 4092174
3-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-6-(4-methoxyphenyl)-3,4-dihydropyrimidin-4-one
CID 25884219
4-[4-(4-Methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 177647935
(2,6-difluorophenyl)methyl N-(4-fluorophenyl)-N'-[2-(3-methoxy-N-methylanilino)-2-oxoethyl]carbamimidothioate
CID 118577059

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one?
The IUPAC name of (5Z)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one (CID 6519702) is (5Z)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one.
What is the SMILES notation for (5Z)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one?
The canonical SMILES for (5Z)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one is COc1ccc(/C=C2\N=C(SCC(=O)N3CCc4ccccc43)N(c3cccc(OC)c3)C2=O)cc1.
What is the InChIKey of (5Z)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one?
The InChIKey is QWFBIRZDEKXTCS-JLPGSUDCSA-N. The full InChI is InChI=1S/C28H25N3O4S/c1-34-22-12-10-19(11-13-22)16-24-27(33)31(21-7-5-8-23(17-21)35-2)28(29-24)36-18-26(32)30-15-14-20-6-3-4-9-25(20)30/h3-13,16-17H,14-15,18H2,1-2H3/b24-16-.
What are the key properties of (5Z)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one?
(5Z)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one has a molecular weight of 499.59 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one is sourced from PubChem (CID 6519702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).