4-[[(Z)-1-[(E)-benzylideneamino]-2-methylsulfanylethenyl]-methylamino]benzoic acid

C18H18N2O2S — CID 143480113

IUPAC4-[[(Z)-1-[(E)-benzylideneamino]-2-methylsulfanylethenyl]-methylamino]benzoic acid
SMILESCS/C=C(\N=C\c1ccccc1)N(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H18N2O2S/c1-20(16-10-8-15(9-11-16)18(21)22)17(13-23-2)19-12-14-6-4-3-5-7-14/h3-13H,1-2H3,(H,21,22)/b17-13+,19-12+
InChIKeyZPZWXGCRSPNRPV-GXRULTAZSA-N
MW326.42 g/mol
LogP4.10
Rot. Bonds6

About 4-[[(Z)-1-[(E)-benzylideneamino]-2-methylsulfanylethenyl]-methylamino]benzoic acid

4-[[(Z)-1-[(E)-benzylideneamino]-2-methylsulfanylethenyl]-methylamino]benzoic acid (PubChem CID 143480113) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 4-[[(Z)-1-[(E)-benzylideneamino]-2-methylsulfanylethenyl]-methylamino]benzoic acid.

Molecular Properties

Compound Name4-[[(Z)-1-[(E)-benzylideneamino]-2-methylsulfanylethenyl]-methylamino]benzoic acid
PubChem CID143480113
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name4-[[(Z)-1-[(E)-benzylideneamino]-2-methylsulfanylethenyl]-methylamino]benzoic acid
SMILESCS/C=C(\N=C\c1ccccc1)N(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H18N2O2S/c1-20(16-10-8-15(9-11-16)18(21)22)17(13-23-2)19-12-14-6-4-3-5-7-14/h3-13H,1-2H3,(H,21,22)/b17-13+,19-12+
InChIKeyZPZWXGCRSPNRPV-GXRULTAZSA-N
XLogP4.10
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-benzylidenehydrazinyl)benzoic acid
CID 66776702
4-[methyl-(2-phenylsulfanylacetyl)amino]benzoic acid
CID 104698113
4-(N-acetylanilino)benzoic acid
CID 138332806
4-[methyl(pyrrolidine-1-carbonyl)amino]benzoic acid
CID 104698233
4-[(Z)-(dimethylhydrazinylidene)methyl]benzoic acid;propan-2-amine
CID 6510849
4-[methyl(naphthalene-2-carbonyl)amino]benzoic acid
CID 44726898
4-[2-cyclopropylpropanoyl(methyl)amino]benzoic acid
CID 104698132
4-(dimethylamino)benzoic acid;hydrochloride
CID 67236590
CID 69397190
CID 69397190
4-(N-methylanilino)benzoic acid;1-[4-(N-methylanilino)phenyl]ethanone
CID 159806188
2-[N-acetyl-4-(N-acetyl-4-carboxyanilino)anilino]-5-[(E)-2-phenylethenyl]benzoic acid
CID 18405731
benzoic acid;N-methyl-N-phenylaniline
CID 158055475

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-1-[(E)-benzylideneamino]-2-methylsulfanylethenyl]-methylamino]benzoic acid?
The IUPAC name of 4-[[(Z)-1-[(E)-benzylideneamino]-2-methylsulfanylethenyl]-methylamino]benzoic acid (CID 143480113) is 4-[[(Z)-1-[(E)-benzylideneamino]-2-methylsulfanylethenyl]-methylamino]benzoic acid.
What is the SMILES notation for 4-[[(Z)-1-[(E)-benzylideneamino]-2-methylsulfanylethenyl]-methylamino]benzoic acid?
The canonical SMILES for 4-[[(Z)-1-[(E)-benzylideneamino]-2-methylsulfanylethenyl]-methylamino]benzoic acid is CS/C=C(\N=C\c1ccccc1)N(C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(Z)-1-[(E)-benzylideneamino]-2-methylsulfanylethenyl]-methylamino]benzoic acid?
The InChIKey is ZPZWXGCRSPNRPV-GXRULTAZSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-20(16-10-8-15(9-11-16)18(21)22)17(13-23-2)19-12-14-6-4-3-5-7-14/h3-13H,1-2H3,(H,21,22)/b17-13+,19-12+.
What are the key properties of 4-[[(Z)-1-[(E)-benzylideneamino]-2-methylsulfanylethenyl]-methylamino]benzoic acid?
4-[[(Z)-1-[(E)-benzylideneamino]-2-methylsulfanylethenyl]-methylamino]benzoic acid has a molecular weight of 326.42 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-1-[(E)-benzylideneamino]-2-methylsulfanylethenyl]-methylamino]benzoic acid is sourced from PubChem (CID 143480113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).