N-[(3-hydroxyphenyl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C24H20N4O3S — CID 1386216

IUPACN-[(3-hydroxyphenyl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1ccccc1-n1c(SCC(=O)NN=Cc2cccc(O)c2)nc2ccccc2c1=O
InChIInChI=1S/C24H20N4O3S/c1-16-7-2-5-12-21(16)28-23(31)19-10-3-4-11-20(19)26-24(28)32-15-22(30)27-25-14-17-8-6-9-18(29)13-17/h2-14,29H,15H2,1H3,(H,27,30)
InChIKeyQAFXRSPNOUFQRM-UHFFFAOYSA-N
MW444.52 g/mol
LogP3.64
Rot. Bonds6

About N-[(3-hydroxyphenyl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[(3-hydroxyphenyl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 1386216) has the molecular formula C24H20N4O3S and a molecular weight of 444.52 g/mol. Its IUPAC name is N-[(3-hydroxyphenyl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(3-hydroxyphenyl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID1386216
Molecular FormulaC24H20N4O3S
Molecular Weight444.52 g/mol
Exact Mass444.13
IUPAC NameN-[(3-hydroxyphenyl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1ccccc1-n1c(SCC(=O)NN=Cc2cccc(O)c2)nc2ccccc2c1=O
InChIInChI=1S/C24H20N4O3S/c1-16-7-2-5-12-21(16)28-23(31)19-10-3-4-11-20(19)26-24(28)32-15-22(30)27-25-14-17-8-6-9-18(29)13-17/h2-14,29H,15H2,1H3,(H,27,30)
InChIKeyQAFXRSPNOUFQRM-UHFFFAOYSA-N
XLogP3.64
TPSA96.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxyphenyl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(3-hydroxyphenyl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 1386216) is N-[(3-hydroxyphenyl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(3-hydroxyphenyl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(3-hydroxyphenyl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is Cc1ccccc1-n1c(SCC(=O)NN=Cc2cccc(O)c2)nc2ccccc2c1=O.
What is the InChIKey of N-[(3-hydroxyphenyl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is QAFXRSPNOUFQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3S/c1-16-7-2-5-12-21(16)28-23(31)19-10-3-4-11-20(19)26-24(28)32-15-22(30)27-25-14-17-8-6-9-18(29)13-17/h2-14,29H,15H2,1H3,(H,27,30).
What are the key properties of N-[(3-hydroxyphenyl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[(3-hydroxyphenyl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 444.52 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxyphenyl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 1386216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).