4-[2-[(4E)-4-[(2,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one

C29H25N4O7S+ — CID 53290222

IUPAC4-[2-[(4E)-4-[(2,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
SMILESCOc1ccc(-[n+]2[nH]oc(=O)c2C(=O)CSC2=N/C(=C/c3ccc(OC)cc3OC)C(=O)N2c2ccccc2)cc1
InChIInChI=1S/C29H24N4O7S/c1-37-21-13-10-20(11-14-21)33-26(28(36)40-31-33)24(34)17-41-29-30-23(27(35)32(29)19-7-5-4-6-8-19)15-18-9-12-22(38-2)16-25(18)39-3/h4-16H,17H2,1-3H3/p+1/b23-15+
InChIKeyCISWTPDEVGHKNO-HZHRSRAPSA-O
MW573.61 g/mol
LogP3.63
Rot. Bonds9

About 4-[2-[(4E)-4-[(2,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one

4-[2-[(4E)-4-[(2,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one (PubChem CID 53290222) has the molecular formula C29H25N4O7S+ and a molecular weight of 573.61 g/mol. Its IUPAC name is 4-[2-[(4E)-4-[(2,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name4-[2-[(4E)-4-[(2,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
PubChem CID53290222
Molecular FormulaC29H25N4O7S+
Molecular Weight573.61 g/mol
Exact Mass573.14
IUPAC Name4-[2-[(4E)-4-[(2,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
SMILESCOc1ccc(-[n+]2[nH]oc(=O)c2C(=O)CSC2=N/C(=C/c3ccc(OC)cc3OC)C(=O)N2c2ccccc2)cc1
InChIInChI=1S/C29H24N4O7S/c1-37-21-13-10-20(11-14-21)33-26(28(36)40-31-33)24(34)17-41-29-30-23(27(35)32(29)19-7-5-4-6-8-19)15-18-9-12-22(38-2)16-25(18)39-3/h4-16H,17H2,1-3H3/p+1/b23-15+
InChIKeyCISWTPDEVGHKNO-HZHRSRAPSA-O
XLogP3.63
TPSA127.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.61
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4E)-4-[(2,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 4-[2-[(4E)-4-[(2,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one (CID 53290222) is 4-[2-[(4E)-4-[(2,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 4-[2-[(4E)-4-[(2,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 4-[2-[(4E)-4-[(2,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one is COc1ccc(-[n+]2[nH]oc(=O)c2C(=O)CSC2=N/C(=C/c3ccc(OC)cc3OC)C(=O)N2c2ccccc2)cc1.
What is the InChIKey of 4-[2-[(4E)-4-[(2,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?
The InChIKey is CISWTPDEVGHKNO-HZHRSRAPSA-O. The full InChI is InChI=1S/C29H24N4O7S/c1-37-21-13-10-20(11-14-21)33-26(28(36)40-31-33)24(34)17-41-29-30-23(27(35)32(29)19-7-5-4-6-8-19)15-18-9-12-22(38-2)16-25(18)39-3/h4-16H,17H2,1-3H3/p+1/b23-15+.
What are the key properties of 4-[2-[(4E)-4-[(2,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?
4-[2-[(4E)-4-[(2,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one has a molecular weight of 573.61 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4E)-4-[(2,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 53290222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).