4-[amino-[(E)-C-[2-methyl-1-[4-(methylsulfanylamino)phenyl]-1-oxopropan-2-yl]sulfanylcarbonohydrazonoyl]amino]benzoic acid

C19H23N5O3S2 — CID 166840011

IUPAC4-[amino-[(E)-C-[2-methyl-1-[4-(methylsulfanylamino)phenyl]-1-oxopropan-2-yl]sulfanylcarbonohydrazonoyl]amino]benzoic acid
SMILESCSNc1ccc(C(=O)C(C)(C)S/C(=N/N)N(N)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H23N5O3S2/c1-19(2,16(25)12-4-8-14(9-5-12)23-28-3)29-18(22-20)24(21)15-10-6-13(7-11-15)17(26)27/h4-11,23H,20-21H2,1-3H3,(H,26,27)/b22-18+
InChIKeyQKMNUCMZHULQGY-RELWKKBWSA-N
MW433.56 g/mol
LogP3.38
Rot. Bonds7

About 4-[amino-[(E)-C-[2-methyl-1-[4-(methylsulfanylamino)phenyl]-1-oxopropan-2-yl]sulfanylcarbonohydrazonoyl]amino]benzoic acid

4-[amino-[(E)-C-[2-methyl-1-[4-(methylsulfanylamino)phenyl]-1-oxopropan-2-yl]sulfanylcarbonohydrazonoyl]amino]benzoic acid (PubChem CID 166840011) has the molecular formula C19H23N5O3S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 4-[amino-[(E)-C-[2-methyl-1-[4-(methylsulfanylamino)phenyl]-1-oxopropan-2-yl]sulfanylcarbonohydrazonoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[amino-[(E)-C-[2-methyl-1-[4-(methylsulfanylamino)phenyl]-1-oxopropan-2-yl]sulfanylcarbonohydrazonoyl]amino]benzoic acid
PubChem CID166840011
Molecular FormulaC19H23N5O3S2
Molecular Weight433.56 g/mol
Exact Mass433.12
IUPAC Name4-[amino-[(E)-C-[2-methyl-1-[4-(methylsulfanylamino)phenyl]-1-oxopropan-2-yl]sulfanylcarbonohydrazonoyl]amino]benzoic acid
SMILESCSNc1ccc(C(=O)C(C)(C)S/C(=N/N)N(N)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H23N5O3S2/c1-19(2,16(25)12-4-8-14(9-5-12)23-28-3)29-18(22-20)24(21)15-10-6-13(7-11-15)17(26)27/h4-11,23H,20-21H2,1-3H3,(H,26,27)/b22-18+
InChIKeyQKMNUCMZHULQGY-RELWKKBWSA-N
XLogP3.38
TPSA134.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[amino-[(E)-C-[2-methyl-1-[4-(methylsulfanylamino)phenyl]-1-oxopropan-2-yl]sulfanylcarbonohydrazonoyl]amino]benzoic acid with MolForge

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Related Compounds

4-[amino-[(E)-C-[1-[(3-fluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]sulfanylcarbonohydrazonoyl]amino]benzoic acid
CID 146614255
4-[2-[(E)-N-amino-N-(4-carboxyphenyl)carbamohydrazonoyl]sulfanylacetyl]benzoic acid
CID 146608660
2,2-dimethyl-1-[4-(methylsulfanylamino)phenyl]propan-1-one
CID 142910674
4-[[(E)-C-[2-(4-acetylphenyl)-2-oxoethyl]sulfanylcarbonohydrazonoyl]-aminoamino]benzoic acid
CID 146608945
4-[amino-[(E)-C-[1-[4-(methoxyamino)benzoyl]cyclopropyl]sulfanylcarbonohydrazonoyl]amino]benzoic acid
CID 166840006
4-(dimethylaminosulfanylamino)benzoic acid
CID 143243345
tert-butyl N-[2-[(E)-N-amino-N-phenylcarbamohydrazonoyl]sulfanylethyl]-N-methylcarbamate
CID 139477788
4-(N-acetylanilino)benzoic acid
CID 138332806
4-[2-(3,3-dimethylbutan-2-ylidene)hydrazinyl]benzoic acid
CID 126969277
4-(oxidoamino)benzoic acid
CID 54746218
2-methyl-2-methylsulfanyl-1-phenylpropan-1-one
CID 19001344
CID 69397190
CID 69397190

Frequently Asked Questions

What is the IUPAC name of 4-[amino-[(E)-C-[2-methyl-1-[4-(methylsulfanylamino)phenyl]-1-oxopropan-2-yl]sulfanylcarbonohydrazonoyl]amino]benzoic acid?
The IUPAC name of 4-[amino-[(E)-C-[2-methyl-1-[4-(methylsulfanylamino)phenyl]-1-oxopropan-2-yl]sulfanylcarbonohydrazonoyl]amino]benzoic acid (CID 166840011) is 4-[amino-[(E)-C-[2-methyl-1-[4-(methylsulfanylamino)phenyl]-1-oxopropan-2-yl]sulfanylcarbonohydrazonoyl]amino]benzoic acid.
What is the SMILES notation for 4-[amino-[(E)-C-[2-methyl-1-[4-(methylsulfanylamino)phenyl]-1-oxopropan-2-yl]sulfanylcarbonohydrazonoyl]amino]benzoic acid?
The canonical SMILES for 4-[amino-[(E)-C-[2-methyl-1-[4-(methylsulfanylamino)phenyl]-1-oxopropan-2-yl]sulfanylcarbonohydrazonoyl]amino]benzoic acid is CSNc1ccc(C(=O)C(C)(C)S/C(=N/N)N(N)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[amino-[(E)-C-[2-methyl-1-[4-(methylsulfanylamino)phenyl]-1-oxopropan-2-yl]sulfanylcarbonohydrazonoyl]amino]benzoic acid?
The InChIKey is QKMNUCMZHULQGY-RELWKKBWSA-N. The full InChI is InChI=1S/C19H23N5O3S2/c1-19(2,16(25)12-4-8-14(9-5-12)23-28-3)29-18(22-20)24(21)15-10-6-13(7-11-15)17(26)27/h4-11,23H,20-21H2,1-3H3,(H,26,27)/b22-18+.
What are the key properties of 4-[amino-[(E)-C-[2-methyl-1-[4-(methylsulfanylamino)phenyl]-1-oxopropan-2-yl]sulfanylcarbonohydrazonoyl]amino]benzoic acid?
4-[amino-[(E)-C-[2-methyl-1-[4-(methylsulfanylamino)phenyl]-1-oxopropan-2-yl]sulfanylcarbonohydrazonoyl]amino]benzoic acid has a molecular weight of 433.56 g/mol, XLogP of 3.38, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-[(E)-C-[2-methyl-1-[4-(methylsulfanylamino)phenyl]-1-oxopropan-2-yl]sulfanylcarbonohydrazonoyl]amino]benzoic acid is sourced from PubChem (CID 166840011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).