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

C24H20N4O4S — CID 1386063

IUPACN-[(2,4-dihydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1ccc(-n2c(SCC(=O)NN=Cc3ccc(O)cc3O)nc3ccccc3c2=O)cc1
InChIInChI=1S/C24H20N4O4S/c1-15-6-9-17(10-7-15)28-23(32)19-4-2-3-5-20(19)26-24(28)33-14-22(31)27-25-13-16-8-11-18(29)12-21(16)30/h2-13,29-30H,14H2,1H3,(H,27,31)
InChIKeyCYLZMVCJQSPXAF-UHFFFAOYSA-N
MW460.52 g/mol
LogP3.35
Rot. Bonds6

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

N-[(2,4-dihydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 1386063) has the molecular formula C24H20N4O4S and a molecular weight of 460.52 g/mol. Its IUPAC name is N-[(2,4-dihydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(2,4-dihydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID1386063
Molecular FormulaC24H20N4O4S
Molecular Weight460.52 g/mol
Exact Mass460.12
IUPAC NameN-[(2,4-dihydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1ccc(-n2c(SCC(=O)NN=Cc3ccc(O)cc3O)nc3ccccc3c2=O)cc1
InChIInChI=1S/C24H20N4O4S/c1-15-6-9-17(10-7-15)28-23(32)19-4-2-3-5-20(19)26-24(28)33-14-22(31)27-25-13-16-8-11-18(29)12-21(16)30/h2-13,29-30H,14H2,1H3,(H,27,31)
InChIKeyCYLZMVCJQSPXAF-UHFFFAOYSA-N
XLogP3.35
TPSA116.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-[(2,4-dihydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(2,4-dihydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 1386063) is N-[(2,4-dihydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(2,4-dihydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(2,4-dihydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is Cc1ccc(-n2c(SCC(=O)NN=Cc3ccc(O)cc3O)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-[(2,4-dihydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is CYLZMVCJQSPXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4S/c1-15-6-9-17(10-7-15)28-23(32)19-4-2-3-5-20(19)26-24(28)33-14-22(31)27-25-13-16-8-11-18(29)12-21(16)30/h2-13,29-30H,14H2,1H3,(H,27,31).
What are the key properties of N-[(2,4-dihydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[(2,4-dihydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 460.52 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dihydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 1386063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).