4-[[(E)-C-[2-(4-acetylphenyl)-2-oxoethyl]sulfanylcarbonohydrazonoyl]-aminoamino]benzoic acid

C18H18N4O4S — CID 146608945

IUPAC4-[[(E)-C-[2-(4-acetylphenyl)-2-oxoethyl]sulfanylcarbonohydrazonoyl]-aminoamino]benzoic acid
SMILESCC(=O)c1ccc(C(=O)CS/C(=N/N)N(N)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C18H18N4O4S/c1-11(23)12-2-4-13(5-3-12)16(24)10-27-18(21-19)22(20)15-8-6-14(7-9-15)17(25)26/h2-9H,10,19-20H2,1H3,(H,25,26)/b21-18+
InChIKeyKLBDZJAMKSGJLZ-DYTRJAOYSA-N
MW386.43 g/mol
LogP2.11
Rot. Bonds6

About 4-[[(E)-C-[2-(4-acetylphenyl)-2-oxoethyl]sulfanylcarbonohydrazonoyl]-aminoamino]benzoic acid

4-[[(E)-C-[2-(4-acetylphenyl)-2-oxoethyl]sulfanylcarbonohydrazonoyl]-aminoamino]benzoic acid (PubChem CID 146608945) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is 4-[[(E)-C-[2-(4-acetylphenyl)-2-oxoethyl]sulfanylcarbonohydrazonoyl]-aminoamino]benzoic acid.

Molecular Properties

Compound Name4-[[(E)-C-[2-(4-acetylphenyl)-2-oxoethyl]sulfanylcarbonohydrazonoyl]-aminoamino]benzoic acid
PubChem CID146608945
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Name4-[[(E)-C-[2-(4-acetylphenyl)-2-oxoethyl]sulfanylcarbonohydrazonoyl]-aminoamino]benzoic acid
SMILESCC(=O)c1ccc(C(=O)CS/C(=N/N)N(N)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C18H18N4O4S/c1-11(23)12-2-4-13(5-3-12)16(24)10-27-18(21-19)22(20)15-8-6-14(7-9-15)17(25)26/h2-9H,10,19-20H2,1H3,(H,25,26)/b21-18+
InChIKeyKLBDZJAMKSGJLZ-DYTRJAOYSA-N
XLogP2.11
TPSA139.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(E)-N-amino-N-(4-carboxyphenyl)carbamohydrazonoyl]sulfanylacetyl]benzoic acid
CID 146608660
4-[amino-[(E)-C-[2-methyl-1-[4-(methylsulfanylamino)phenyl]-1-oxopropan-2-yl]sulfanylcarbonohydrazonoyl]amino]benzoic acid
CID 166840011
4-acetyl(11C)benzoic acid
CID 11205952
4-[amino-[(E)-C-[1-[4-(methoxyamino)benzoyl]cyclopropyl]sulfanylcarbonohydrazonoyl]amino]benzoic acid
CID 166840006
4-acetylbenzoic acid;1-(4-acetylphenyl)ethanone;sulfuric acid
CID 167614244
4-(N-methylanilino)benzoic acid;1-[4-(N-methylanilino)phenyl]ethanone
CID 159806188
4-[amino-[(E)-C-[1-[(3-fluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]sulfanylcarbonohydrazonoyl]amino]benzoic acid
CID 146614255
tert-butyl N-[2-[(E)-N-amino-N-phenylcarbamohydrazonoyl]sulfanylethyl]-N-methylcarbamate
CID 139477788
acetic acid;cobalt;manganese;terephthalic acid
CID 174955175
acetic acid;terephthalic acid
CID 158530154
4-aminobenzoic acid;4-N,4-N-dimethylbenzene-1,4-diamine
CID 144734736
4-(dimethylamino)benzoic acid;ethanamine
CID 159433676

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-C-[2-(4-acetylphenyl)-2-oxoethyl]sulfanylcarbonohydrazonoyl]-aminoamino]benzoic acid?
The IUPAC name of 4-[[(E)-C-[2-(4-acetylphenyl)-2-oxoethyl]sulfanylcarbonohydrazonoyl]-aminoamino]benzoic acid (CID 146608945) is 4-[[(E)-C-[2-(4-acetylphenyl)-2-oxoethyl]sulfanylcarbonohydrazonoyl]-aminoamino]benzoic acid.
What is the SMILES notation for 4-[[(E)-C-[2-(4-acetylphenyl)-2-oxoethyl]sulfanylcarbonohydrazonoyl]-aminoamino]benzoic acid?
The canonical SMILES for 4-[[(E)-C-[2-(4-acetylphenyl)-2-oxoethyl]sulfanylcarbonohydrazonoyl]-aminoamino]benzoic acid is CC(=O)c1ccc(C(=O)CS/C(=N/N)N(N)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[(E)-C-[2-(4-acetylphenyl)-2-oxoethyl]sulfanylcarbonohydrazonoyl]-aminoamino]benzoic acid?
The InChIKey is KLBDZJAMKSGJLZ-DYTRJAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-11(23)12-2-4-13(5-3-12)16(24)10-27-18(21-19)22(20)15-8-6-14(7-9-15)17(25)26/h2-9H,10,19-20H2,1H3,(H,25,26)/b21-18+.
What are the key properties of 4-[[(E)-C-[2-(4-acetylphenyl)-2-oxoethyl]sulfanylcarbonohydrazonoyl]-aminoamino]benzoic acid?
4-[[(E)-C-[2-(4-acetylphenyl)-2-oxoethyl]sulfanylcarbonohydrazonoyl]-aminoamino]benzoic acid has a molecular weight of 386.43 g/mol, XLogP of 2.11, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-C-[2-(4-acetylphenyl)-2-oxoethyl]sulfanylcarbonohydrazonoyl]-aminoamino]benzoic acid is sourced from PubChem (CID 146608945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).