N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(4-methylquinolin-2-yl)sulfanylacetamide

C19H17N3O3S — CID 135468565

IUPACN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(4-methylquinolin-2-yl)sulfanylacetamide
SMILESCc1cc(SCC(=O)N/N=C/c2ccc(O)c(O)c2)nc2ccccc12
InChIInChI=1S/C19H17N3O3S/c1-12-8-19(21-15-5-3-2-4-14(12)15)26-11-18(25)22-20-10-13-6-7-16(23)17(24)9-13/h2-10,23-24H,11H2,1H3,(H,22,25)/b20-10+
InChIKeyQXPWKSAUCWCUMA-KEBDBYFISA-N
MW367.43 g/mol
LogP3.20
Rot. Bonds5

About N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(4-methylquinolin-2-yl)sulfanylacetamide

N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(4-methylquinolin-2-yl)sulfanylacetamide (PubChem CID 135468565) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(4-methylquinolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(4-methylquinolin-2-yl)sulfanylacetamide
PubChem CID135468565
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC NameN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(4-methylquinolin-2-yl)sulfanylacetamide
SMILESCc1cc(SCC(=O)N/N=C/c2ccc(O)c(O)c2)nc2ccccc12
InChIInChI=1S/C19H17N3O3S/c1-12-8-19(21-15-5-3-2-4-14(12)15)26-11-18(25)22-20-10-13-6-7-16(23)17(24)9-13/h2-10,23-24H,11H2,1H3,(H,22,25)/b20-10+
InChIKeyQXPWKSAUCWCUMA-KEBDBYFISA-N
XLogP3.20
TPSA94.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(4-methylquinolin-2-yl)sulfanylacetamide 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 N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(4-methylquinolin-2-yl)sulfanylacetamide?
The IUPAC name of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(4-methylquinolin-2-yl)sulfanylacetamide (CID 135468565) is N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(4-methylquinolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(4-methylquinolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(4-methylquinolin-2-yl)sulfanylacetamide is Cc1cc(SCC(=O)N/N=C/c2ccc(O)c(O)c2)nc2ccccc12.
What is the InChIKey of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(4-methylquinolin-2-yl)sulfanylacetamide?
The InChIKey is QXPWKSAUCWCUMA-KEBDBYFISA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-12-8-19(21-15-5-3-2-4-14(12)15)26-11-18(25)22-20-10-13-6-7-16(23)17(24)9-13/h2-10,23-24H,11H2,1H3,(H,22,25)/b20-10+.
What are the key properties of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(4-methylquinolin-2-yl)sulfanylacetamide?
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(4-methylquinolin-2-yl)sulfanylacetamide has a molecular weight of 367.43 g/mol, XLogP of 3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(4-methylquinolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 135468565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).