2-[2-[(E)-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid

C26H22N4O5S — CID 6868133

IUPAC2-[2-[(E)-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCc1ccccc1-n1c(SCC(=O)N/N=C/c2ccccc2OCC(=O)O)nc2ccccc2c1=O
InChIInChI=1S/C26H22N4O5S/c1-17-8-2-6-12-21(17)30-25(34)19-10-4-5-11-20(19)28-26(30)36-16-23(31)29-27-14-18-9-3-7-13-22(18)35-15-24(32)33/h2-14H,15-16H2,1H3,(H,29,31)(H,32,33)/b27-14+
InChIKeyNPICNOVWUGADCD-MZJWZYIUSA-N
MW502.55 g/mol
LogP3.40
Rot. Bonds9

About 2-[2-[(E)-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid

2-[2-[(E)-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 6868133) has the molecular formula C26H22N4O5S and a molecular weight of 502.55 g/mol. Its IUPAC name is 2-[2-[(E)-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID6868133
Molecular FormulaC26H22N4O5S
Molecular Weight502.55 g/mol
Exact Mass502.13
IUPAC Name2-[2-[(E)-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCc1ccccc1-n1c(SCC(=O)N/N=C/c2ccccc2OCC(=O)O)nc2ccccc2c1=O
InChIInChI=1S/C26H22N4O5S/c1-17-8-2-6-12-21(17)30-25(34)19-10-4-5-11-20(19)28-26(30)36-16-23(31)29-27-14-18-9-3-7-13-22(18)35-15-24(32)33/h2-14H,15-16H2,1H3,(H,29,31)(H,32,33)/b27-14+
InChIKeyNPICNOVWUGADCD-MZJWZYIUSA-N
XLogP3.40
TPSA122.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-[(E)-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[(E)-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid (CID 6868133) is 2-[2-[(E)-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(E)-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(E)-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid is Cc1ccccc1-n1c(SCC(=O)N/N=C/c2ccccc2OCC(=O)O)nc2ccccc2c1=O.
What is the InChIKey of 2-[2-[(E)-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is NPICNOVWUGADCD-MZJWZYIUSA-N. The full InChI is InChI=1S/C26H22N4O5S/c1-17-8-2-6-12-21(17)30-25(34)19-10-4-5-11-20(19)28-26(30)36-16-23(31)29-27-14-18-9-3-7-13-22(18)35-15-24(32)33/h2-14H,15-16H2,1H3,(H,29,31)(H,32,33)/b27-14+.
What are the key properties of 2-[2-[(E)-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
2-[2-[(E)-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 502.55 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 6868133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).