N-[(E)-(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide

C21H20ClN3O3S — CID 56662877

IUPACN-[(E)-(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
SMILESCOc1cc(Cl)c(/C=N/NC(=O)CSc2cc(C)nc3ccccc23)cc1OC
InChIInChI=1S/C21H20ClN3O3S/c1-13-8-20(15-6-4-5-7-17(15)24-13)29-12-21(26)25-23-11-14-9-18(27-2)19(28-3)10-16(14)22/h4-11H,12H2,1-3H3,(H,25,26)/b23-11+
InChIKeyZDZGPXIPFIPVAB-FOKLQQMPSA-N
MW429.93 g/mol
LogP4.46
Rot. Bonds7

About N-[(E)-(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide

N-[(E)-(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide (PubChem CID 56662877) has the molecular formula C21H20ClN3O3S and a molecular weight of 429.93 g/mol. Its IUPAC name is N-[(E)-(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
PubChem CID56662877
Molecular FormulaC21H20ClN3O3S
Molecular Weight429.93 g/mol
Exact Mass429.09
IUPAC NameN-[(E)-(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
SMILESCOc1cc(Cl)c(/C=N/NC(=O)CSc2cc(C)nc3ccccc23)cc1OC
InChIInChI=1S/C21H20ClN3O3S/c1-13-8-20(15-6-4-5-7-17(15)24-13)29-12-21(26)25-23-11-14-9-18(27-2)19(28-3)10-16(14)22/h4-11H,12H2,1-3H3,(H,25,26)/b23-11+
InChIKeyZDZGPXIPFIPVAB-FOKLQQMPSA-N
XLogP4.46
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(E)-(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide?
The IUPAC name of N-[(E)-(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide (CID 56662877) is N-[(E)-(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-[(E)-(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide?
The canonical SMILES for N-[(E)-(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide is COc1cc(Cl)c(/C=N/NC(=O)CSc2cc(C)nc3ccccc23)cc1OC.
What is the InChIKey of N-[(E)-(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide?
The InChIKey is ZDZGPXIPFIPVAB-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H20ClN3O3S/c1-13-8-20(15-6-4-5-7-17(15)24-13)29-12-21(26)25-23-11-14-9-18(27-2)19(28-3)10-16(14)22/h4-11H,12H2,1-3H3,(H,25,26)/b23-11+.
What are the key properties of N-[(E)-(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide?
N-[(E)-(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide has a molecular weight of 429.93 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide is sourced from PubChem (CID 56662877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).