4-[amino-[(E)-C-[1-[(3-fluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]sulfanylcarbonohydrazonoyl]amino]benzoic acid

C19H22FN5O3S — CID 146614255

IUPAC4-[amino-[(E)-C-[1-[(3-fluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]sulfanylcarbonohydrazonoyl]amino]benzoic acid
SMILESCC(C)(S/C(=N/N)N(N)c1ccc(C(=O)O)cc1)C(=O)NCc1cccc(F)c1
InChIInChI=1S/C19H22FN5O3S/c1-19(2,17(28)23-11-12-4-3-5-14(20)10-12)29-18(24-21)25(22)15-8-6-13(7-9-15)16(26)27/h3-10H,11,21-22H2,1-2H3,(H,23,28)(H,26,27)/b24-18+
InChIKeyUNKCJTMQOPAUFZ-HKOYGPOVSA-N
MW419.48 g/mol
LogP2.26
Rot. Bonds6

About 4-[amino-[(E)-C-[1-[(3-fluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]sulfanylcarbonohydrazonoyl]amino]benzoic acid

4-[amino-[(E)-C-[1-[(3-fluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]sulfanylcarbonohydrazonoyl]amino]benzoic acid (PubChem CID 146614255) has the molecular formula C19H22FN5O3S and a molecular weight of 419.48 g/mol. Its IUPAC name is 4-[amino-[(E)-C-[1-[(3-fluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]sulfanylcarbonohydrazonoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[amino-[(E)-C-[1-[(3-fluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]sulfanylcarbonohydrazonoyl]amino]benzoic acid
PubChem CID146614255
Molecular FormulaC19H22FN5O3S
Molecular Weight419.48 g/mol
Exact Mass419.14
IUPAC Name4-[amino-[(E)-C-[1-[(3-fluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]sulfanylcarbonohydrazonoyl]amino]benzoic acid
SMILESCC(C)(S/C(=N/N)N(N)c1ccc(C(=O)O)cc1)C(=O)NCc1cccc(F)c1
InChIInChI=1S/C19H22FN5O3S/c1-19(2,17(28)23-11-12-4-3-5-14(20)10-12)29-18(24-21)25(22)15-8-6-13(7-9-15)16(26)27/h3-10H,11,21-22H2,1-2H3,(H,23,28)(H,26,27)/b24-18+
InChIKeyUNKCJTMQOPAUFZ-HKOYGPOVSA-N
XLogP2.26
TPSA134.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

Analyze 4-[amino-[(E)-C-[1-[(3-fluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]sulfanylcarbonohydrazonoyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[[1-(3-fluorophenyl)propan-2-yl-methylcarbamoyl]amino]methyl]benzoic acid
CID 122019912
4-[1-(3-fluorophenyl)propan-2-ylamino]benzoic acid
CID 114828452
4-[ethyl(methylsulfonyl)amino]-N-[(3-fluorophenyl)methyl]benzamide
CID 53282813
2-[(3-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid
CID 16794312
4-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]benzoic acid
CID 119165629
N-[(3-fluorophenyl)methyl]-4-sulfanylbenzamide
CID 107022080
3-[[(3-fluorobenzoyl)amino]methyl]benzoic acid
CID 60893305
2-[(3-fluorophenyl)methylcarbamoylamino]acetic acid
CID 16780933
4-[(3-fluorophenyl)methylamino]-4-oxobutanoic acid
CID 43529773
1-[(3-fluorophenyl)methyl]-3-sulfanylurea
CID 141033956
4-(ethylamino)-N-[(3-fluorophenyl)methyl]benzamide
CID 62165092
4-amino-N-[(3-fluorophenyl)methyl]-3-methylbenzamide
CID 28970018

Frequently Asked Questions

What is the IUPAC name of 4-[amino-[(E)-C-[1-[(3-fluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]sulfanylcarbonohydrazonoyl]amino]benzoic acid?
The IUPAC name of 4-[amino-[(E)-C-[1-[(3-fluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]sulfanylcarbonohydrazonoyl]amino]benzoic acid (CID 146614255) is 4-[amino-[(E)-C-[1-[(3-fluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]sulfanylcarbonohydrazonoyl]amino]benzoic acid.
What is the SMILES notation for 4-[amino-[(E)-C-[1-[(3-fluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]sulfanylcarbonohydrazonoyl]amino]benzoic acid?
The canonical SMILES for 4-[amino-[(E)-C-[1-[(3-fluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]sulfanylcarbonohydrazonoyl]amino]benzoic acid is CC(C)(S/C(=N/N)N(N)c1ccc(C(=O)O)cc1)C(=O)NCc1cccc(F)c1.
What is the InChIKey of 4-[amino-[(E)-C-[1-[(3-fluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]sulfanylcarbonohydrazonoyl]amino]benzoic acid?
The InChIKey is UNKCJTMQOPAUFZ-HKOYGPOVSA-N. The full InChI is InChI=1S/C19H22FN5O3S/c1-19(2,17(28)23-11-12-4-3-5-14(20)10-12)29-18(24-21)25(22)15-8-6-13(7-9-15)16(26)27/h3-10H,11,21-22H2,1-2H3,(H,23,28)(H,26,27)/b24-18+.
What are the key properties of 4-[amino-[(E)-C-[1-[(3-fluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]sulfanylcarbonohydrazonoyl]amino]benzoic acid?
4-[amino-[(E)-C-[1-[(3-fluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]sulfanylcarbonohydrazonoyl]amino]benzoic acid has a molecular weight of 419.48 g/mol, XLogP of 2.26, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-[(E)-C-[1-[(3-fluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]sulfanylcarbonohydrazonoyl]amino]benzoic acid is sourced from PubChem (CID 146614255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).