(5E)-3-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-[(2-methoxyphenyl)methylidene]-2-phenylimidazol-4-one

C26H21N3O4S — CID 1273988

IUPAC(5E)-3-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-[(2-methoxyphenyl)methylidene]-2-phenylimidazol-4-one
SMILESCOc1ccccc1/C=C1/N=C(c2ccccc2)N(c2nc3c(OC)ccc(OC)c3s2)C1=O
InChIInChI=1S/C26H21N3O4S/c1-31-19-12-8-7-11-17(19)15-18-25(30)29(24(27-18)16-9-5-4-6-10-16)26-28-22-20(32-2)13-14-21(33-3)23(22)34-26/h4-15H,1-3H3/b18-15+
InChIKeyQPNDLUWEIWVMLP-OBGWFSINSA-N
MW471.54 g/mol
LogP5.16
Rot. Bonds6

About (5E)-3-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-[(2-methoxyphenyl)methylidene]-2-phenylimidazol-4-one

(5E)-3-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-[(2-methoxyphenyl)methylidene]-2-phenylimidazol-4-one (PubChem CID 1273988) has the molecular formula C26H21N3O4S and a molecular weight of 471.54 g/mol. Its IUPAC name is (5E)-3-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-[(2-methoxyphenyl)methylidene]-2-phenylimidazol-4-one.

Molecular Properties

Compound Name(5E)-3-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-[(2-methoxyphenyl)methylidene]-2-phenylimidazol-4-one
PubChem CID1273988
Molecular FormulaC26H21N3O4S
Molecular Weight471.54 g/mol
Exact Mass471.13
IUPAC Name(5E)-3-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-[(2-methoxyphenyl)methylidene]-2-phenylimidazol-4-one
SMILESCOc1ccccc1/C=C1/N=C(c2ccccc2)N(c2nc3c(OC)ccc(OC)c3s2)C1=O
InChIInChI=1S/C26H21N3O4S/c1-31-19-12-8-7-11-17(19)15-18-25(30)29(24(27-18)16-9-5-4-6-10-16)26-28-22-20(32-2)13-14-21(33-3)23(22)34-26/h4-15H,1-3H3/b18-15+
InChIKeyQPNDLUWEIWVMLP-OBGWFSINSA-N
XLogP5.16
TPSA73.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.54
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_G(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-[(4-nitrophenyl)methylidene]-2-phenylimidazol-4-one
CID 26476277
(5Z)-3-(1,3-benzothiazol-2-yl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one
CID 5471789
2-[4-[(2-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]acetic acid
CID 5072268
6-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-2-methyl-3H-quinazolin-4-one
CID 135434090
(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-phenylimidazol-4-one
CID 6103653
(5Z)-3-(1,3-benzothiazol-2-yl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one
CID 5471774
3-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one
CID 5100365
3-(3-chloro-2-methylphenyl)-2-(3-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]imidazol-4-one
CID 6617823
3-(5-chloro-1,3-benzothiazol-2-yl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one
CID 3564511
3-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one
CID 3869257
(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenyl-3-(1,3-thiazol-2-yl)imidazol-4-one
CID 1273952
4-[(4E)-4-[(2-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]benzoic acid
CID 6447765

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-[(2-methoxyphenyl)methylidene]-2-phenylimidazol-4-one?
The IUPAC name of (5E)-3-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-[(2-methoxyphenyl)methylidene]-2-phenylimidazol-4-one (CID 1273988) is (5E)-3-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-[(2-methoxyphenyl)methylidene]-2-phenylimidazol-4-one.
What is the SMILES notation for (5E)-3-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-[(2-methoxyphenyl)methylidene]-2-phenylimidazol-4-one?
The canonical SMILES for (5E)-3-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-[(2-methoxyphenyl)methylidene]-2-phenylimidazol-4-one is COc1ccccc1/C=C1/N=C(c2ccccc2)N(c2nc3c(OC)ccc(OC)c3s2)C1=O.
What is the InChIKey of (5E)-3-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-[(2-methoxyphenyl)methylidene]-2-phenylimidazol-4-one?
The InChIKey is QPNDLUWEIWVMLP-OBGWFSINSA-N. The full InChI is InChI=1S/C26H21N3O4S/c1-31-19-12-8-7-11-17(19)15-18-25(30)29(24(27-18)16-9-5-4-6-10-16)26-28-22-20(32-2)13-14-21(33-3)23(22)34-26/h4-15H,1-3H3/b18-15+.
What are the key properties of (5E)-3-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-[(2-methoxyphenyl)methylidene]-2-phenylimidazol-4-one?
(5E)-3-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-[(2-methoxyphenyl)methylidene]-2-phenylimidazol-4-one has a molecular weight of 471.54 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-[(2-methoxyphenyl)methylidene]-2-phenylimidazol-4-one is sourced from PubChem (CID 1273988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).