N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-chlorophenyl)sulfanylacetamide

C16H13ClN2O3S — CID 5410750

IUPACN-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc(Cl)cc1)N/N=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C16H13ClN2O3S/c17-12-2-4-13(5-3-12)23-9-16(20)19-18-8-11-1-6-14-15(7-11)22-10-21-14/h1-8H,9-10H2,(H,19,20)/b18-8-
InChIKeyOOZOLLWJJXVECY-LSCVHKIXSA-N
MW348.81 g/mol
LogP3.31
Rot. Bonds5

About N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-chlorophenyl)sulfanylacetamide

N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-chlorophenyl)sulfanylacetamide (PubChem CID 5410750) has the molecular formula C16H13ClN2O3S and a molecular weight of 348.81 g/mol. Its IUPAC name is N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-chlorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
PubChem CID5410750
Molecular FormulaC16H13ClN2O3S
Molecular Weight348.81 g/mol
Exact Mass348.03
IUPAC NameN-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc(Cl)cc1)N/N=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C16H13ClN2O3S/c17-12-2-4-13(5-3-12)23-9-16(20)19-18-8-11-1-6-14-15(7-11)22-10-21-14/h1-8H,9-10H2,(H,19,20)/b18-8-
InChIKeyOOZOLLWJJXVECY-LSCVHKIXSA-N
XLogP3.31
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-2-(4-chlorophenyl)acetamide
CID 5187406
2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]acetamide
CID 126217149
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-chlorobenzamide
CID 5404525
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 6870598
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 5400526
N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2,4-dichlorophenyl)butanediamide
CID 5230716
2-(4-chlorophenyl)sulfanyl-N-[(Z)-(3-fluorophenyl)methylideneamino]acetamide
CID 9121575
2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-phenylsulfanylphenyl)methylideneamino]acetamide
CID 126225088
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 6143206
2-(4-chlorophenyl)sulfanyl-N-[(Z)-(3-methoxy-4-methylphenyl)methylideneamino]acetamide
CID 5393653
2-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)methylideneamino]acetamide
CID 689942
N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(3-chlorophenyl)propanediamide
CID 92864199

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-chlorophenyl)sulfanylacetamide?
The IUPAC name of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-chlorophenyl)sulfanylacetamide (CID 5410750) is N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-chlorophenyl)sulfanylacetamide.
What is the SMILES notation for N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-chlorophenyl)sulfanylacetamide?
The canonical SMILES for N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-chlorophenyl)sulfanylacetamide is O=C(CSc1ccc(Cl)cc1)N/N=C\c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-chlorophenyl)sulfanylacetamide?
The InChIKey is OOZOLLWJJXVECY-LSCVHKIXSA-N. The full InChI is InChI=1S/C16H13ClN2O3S/c17-12-2-4-13(5-3-12)23-9-16(20)19-18-8-11-1-6-14-15(7-11)22-10-21-14/h1-8H,9-10H2,(H,19,20)/b18-8-.
What are the key properties of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-chlorophenyl)sulfanylacetamide?
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-chlorophenyl)sulfanylacetamide has a molecular weight of 348.81 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-chlorophenyl)sulfanylacetamide is sourced from PubChem (CID 5410750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).