(E)-3-[3-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methylamino]phenyl]prop-2-enoic acid

C23H16N4O3 — CID 1126429

IUPAC(E)-3-[3-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methylamino]phenyl]prop-2-enoic acid
SMILESCc1c(C#N)c2nc3ccccc3n2c(=O)c1=CNc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C23H16N4O3/c1-14-17(12-24)22-26-19-7-2-3-8-20(19)27(22)23(30)18(14)13-25-16-6-4-5-15(11-16)9-10-21(28)29/h2-11,13,25H,1H3,(H,28,29)/b10-9+,18-13?
InChIKeyHWJYLDAVHYGVHD-UELUAKLUSA-N
MW396.41 g/mol
LogP2.69
Rot. Bonds4

About (E)-3-[3-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methylamino]phenyl]prop-2-enoic acid

(E)-3-[3-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methylamino]phenyl]prop-2-enoic acid (PubChem CID 1126429) has the molecular formula C23H16N4O3 and a molecular weight of 396.41 g/mol. Its IUPAC name is (E)-3-[3-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methylamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methylamino]phenyl]prop-2-enoic acid
PubChem CID1126429
Molecular FormulaC23H16N4O3
Molecular Weight396.41 g/mol
Exact Mass396.12
IUPAC Name(E)-3-[3-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methylamino]phenyl]prop-2-enoic acid
SMILESCc1c(C#N)c2nc3ccccc3n2c(=O)c1=CNc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C23H16N4O3/c1-14-17(12-24)22-26-19-7-2-3-8-20(19)27(22)23(30)18(14)13-25-16-6-4-5-15(11-16)9-10-21(28)29/h2-11,13,25H,1H3,(H,28,29)/b10-9+,18-13?
InChIKeyHWJYLDAVHYGVHD-UELUAKLUSA-N
XLogP2.69
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[(3-methoxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 22695945
(2Z)-2-[(4-acetylanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 18526788
4-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methylamino]benzoic acid
CID 5079058
(2E)-2-[(4-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 171979540
(E)-3-[3-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]phenyl]prop-2-enoic acid
CID 6088996
N-[4-[[(Z)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]amino]phenyl]sulfonylacetamide
CID 21213830
2-[(2-hydroxy-5-methylanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 1082020
(2Z)-2-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)anilino]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 5457324
2-[(5-chloro-2-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 1113010
3-methyl-2-[[4-(5-methyl-1,3-benzothiazol-2-yl)anilino]methylidene]-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3441995
(2Z)-2-[[(5-bromo-2,1,3-benzothiadiazol-6-yl)amino]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 56690443
4-[[(Z)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]amino]-N-(4-methoxyphenyl)benzenesulfonamide
CID 25040968

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methylamino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methylamino]phenyl]prop-2-enoic acid (CID 1126429) is (E)-3-[3-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methylamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methylamino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methylamino]phenyl]prop-2-enoic acid is Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=CNc1cccc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methylamino]phenyl]prop-2-enoic acid?
The InChIKey is HWJYLDAVHYGVHD-UELUAKLUSA-N. The full InChI is InChI=1S/C23H16N4O3/c1-14-17(12-24)22-26-19-7-2-3-8-20(19)27(22)23(30)18(14)13-25-16-6-4-5-15(11-16)9-10-21(28)29/h2-11,13,25H,1H3,(H,28,29)/b10-9+,18-13?.
What are the key properties of (E)-3-[3-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methylamino]phenyl]prop-2-enoic acid?
(E)-3-[3-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methylamino]phenyl]prop-2-enoic acid has a molecular weight of 396.41 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 1126429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).