4-[2-[(E)-N-amino-N-(4-carboxyphenyl)carbamohydrazonoyl]sulfanylacetyl]benzoic acid

C17H16N4O5S — CID 146608660

IUPAC4-[2-[(E)-N-amino-N-(4-carboxyphenyl)carbamohydrazonoyl]sulfanylacetyl]benzoic acid
SMILESN/N=C(/SCC(=O)c1ccc(C(=O)O)cc1)N(N)c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H16N4O5S/c18-20-17(21(19)13-7-5-12(6-8-13)16(25)26)27-9-14(22)10-1-3-11(4-2-10)15(23)24/h1-8H,9,18-19H2,(H,23,24)(H,25,26)/b20-17+
InChIKeyABNLOCDCISZEKA-LVZFUZTISA-N
MW388.41 g/mol
LogP1.61
Rot. Bonds6

About 4-[2-[(E)-N-amino-N-(4-carboxyphenyl)carbamohydrazonoyl]sulfanylacetyl]benzoic acid

4-[2-[(E)-N-amino-N-(4-carboxyphenyl)carbamohydrazonoyl]sulfanylacetyl]benzoic acid (PubChem CID 146608660) has the molecular formula C17H16N4O5S and a molecular weight of 388.41 g/mol. Its IUPAC name is 4-[2-[(E)-N-amino-N-(4-carboxyphenyl)carbamohydrazonoyl]sulfanylacetyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(E)-N-amino-N-(4-carboxyphenyl)carbamohydrazonoyl]sulfanylacetyl]benzoic acid
PubChem CID146608660
Molecular FormulaC17H16N4O5S
Molecular Weight388.41 g/mol
Exact Mass388.08
IUPAC Name4-[2-[(E)-N-amino-N-(4-carboxyphenyl)carbamohydrazonoyl]sulfanylacetyl]benzoic acid
SMILESN/N=C(/SCC(=O)c1ccc(C(=O)O)cc1)N(N)c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H16N4O5S/c18-20-17(21(19)13-7-5-12(6-8-13)16(25)26)27-9-14(22)10-1-3-11(4-2-10)15(23)24/h1-8H,9,18-19H2,(H,23,24)(H,25,26)/b20-17+
InChIKeyABNLOCDCISZEKA-LVZFUZTISA-N
XLogP1.61
TPSA159.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 51.61
H-Bond Donors ≤ 54
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-[[(E)-C-[2-(4-acetylphenyl)-2-oxoethyl]sulfanylcarbonohydrazonoyl]-aminoamino]benzoic acid
CID 146608945
4-[amino-[(E)-C-[2-methyl-1-[4-(methylsulfanylamino)phenyl]-1-oxopropan-2-yl]sulfanylcarbonohydrazonoyl]amino]benzoic acid
CID 166840011
4-[amino-[(E)-C-[1-[4-(methoxyamino)benzoyl]cyclopropyl]sulfanylcarbonohydrazonoyl]amino]benzoic acid
CID 166840006
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
4-(2-iodoacetyl)benzoic acid
CID 21257977
silver;terephthalic acid;zinc
CID 88512761
terephthalic acid
CID 160582437
4-aminobenzoic acid;4-N,4-N-dimethylbenzene-1,4-diamine
CID 144734736
4-(dimethylamino)benzoic acid;ethanamine
CID 159433676
4-(2-bromoacetyl)benzoic acid
CID 2756836
4-[amino-(N-aminoanilino)amino]benzoic acid;ethanethiol
CID 144503984

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-N-amino-N-(4-carboxyphenyl)carbamohydrazonoyl]sulfanylacetyl]benzoic acid?
The IUPAC name of 4-[2-[(E)-N-amino-N-(4-carboxyphenyl)carbamohydrazonoyl]sulfanylacetyl]benzoic acid (CID 146608660) is 4-[2-[(E)-N-amino-N-(4-carboxyphenyl)carbamohydrazonoyl]sulfanylacetyl]benzoic acid.
What is the SMILES notation for 4-[2-[(E)-N-amino-N-(4-carboxyphenyl)carbamohydrazonoyl]sulfanylacetyl]benzoic acid?
The canonical SMILES for 4-[2-[(E)-N-amino-N-(4-carboxyphenyl)carbamohydrazonoyl]sulfanylacetyl]benzoic acid is N/N=C(/SCC(=O)c1ccc(C(=O)O)cc1)N(N)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[(E)-N-amino-N-(4-carboxyphenyl)carbamohydrazonoyl]sulfanylacetyl]benzoic acid?
The InChIKey is ABNLOCDCISZEKA-LVZFUZTISA-N. The full InChI is InChI=1S/C17H16N4O5S/c18-20-17(21(19)13-7-5-12(6-8-13)16(25)26)27-9-14(22)10-1-3-11(4-2-10)15(23)24/h1-8H,9,18-19H2,(H,23,24)(H,25,26)/b20-17+.
What are the key properties of 4-[2-[(E)-N-amino-N-(4-carboxyphenyl)carbamohydrazonoyl]sulfanylacetyl]benzoic acid?
4-[2-[(E)-N-amino-N-(4-carboxyphenyl)carbamohydrazonoyl]sulfanylacetyl]benzoic acid has a molecular weight of 388.41 g/mol, XLogP of 1.61, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-N-amino-N-(4-carboxyphenyl)carbamohydrazonoyl]sulfanylacetyl]benzoic acid is sourced from PubChem (CID 146608660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).