2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide

C17H12ClN3O3S2 — CID 4506829

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
SMILESO=C(CSc1nc2ccccc2s1)NN=Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C17H12ClN3O3S2/c18-11-6-14-13(23-9-24-14)5-10(11)7-19-21-16(22)8-25-17-20-12-3-1-2-4-15(12)26-17/h1-7H,8-9H2,(H,21,22)
InChIKeyZSKXJTYPHNHLCZ-UHFFFAOYSA-N
MW405.89 g/mol
LogP3.92
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide (PubChem CID 4506829) has the molecular formula C17H12ClN3O3S2 and a molecular weight of 405.89 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
PubChem CID4506829
Molecular FormulaC17H12ClN3O3S2
Molecular Weight405.89 g/mol
Exact Mass405.00
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
SMILESO=C(CSc1nc2ccccc2s1)NN=Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C17H12ClN3O3S2/c18-11-6-14-13(23-9-24-14)5-10(11)7-19-21-16(22)8-25-17-20-12-3-1-2-4-15(12)26-17/h1-7H,8-9H2,(H,21,22)
InChIKeyZSKXJTYPHNHLCZ-UHFFFAOYSA-N
XLogP3.92
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 53.92
H-Bond Donors ≤ 51
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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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide
CID 5340424
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]acetamide
CID 135640948
2-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoate
CID 6863562
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6864675
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6886252
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-naphthalen-2-ylmethylideneamino]acetamide
CID 5436402
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]acetamide
CID 50864905
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(furan-2-ylmethylideneamino)acetamide
CID 687735
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
CID 5424329
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
CID 136803625
N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylacetamide
CID 5332602
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2-chloro-3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 110511720

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide (CID 4506829) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide is O=C(CSc1nc2ccccc2s1)NN=Cc1cc2c(cc1Cl)OCO2.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
The InChIKey is ZSKXJTYPHNHLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O3S2/c18-11-6-14-13(23-9-24-14)5-10(11)7-19-21-16(22)8-25-17-20-12-3-1-2-4-15(12)26-17/h1-7H,8-9H2,(H,21,22).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide has a molecular weight of 405.89 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide is sourced from PubChem (CID 4506829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).