N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(1,2-benzothiazol-3-yl)acetamide

C17H13N3O3S — CID 10593164

IUPACN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(1,2-benzothiazol-3-yl)acetamide
SMILESO=C(Cc1nsc2ccccc12)N/N=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C17H13N3O3S/c21-17(8-13-12-3-1-2-4-16(12)24-20-13)19-18-9-11-5-6-14-15(7-11)23-10-22-14/h1-7,9H,8,10H2,(H,19,21)/b18-9+
InChIKeyCHUQQTNVYTXZGS-GIJQJNRQSA-N
MW339.38 g/mol
LogP2.72
Rot. Bonds4

About N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(1,2-benzothiazol-3-yl)acetamide

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(1,2-benzothiazol-3-yl)acetamide (PubChem CID 10593164) has the molecular formula C17H13N3O3S and a molecular weight of 339.38 g/mol. Its IUPAC name is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(1,2-benzothiazol-3-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(1,2-benzothiazol-3-yl)acetamide
PubChem CID10593164
Molecular FormulaC17H13N3O3S
Molecular Weight339.38 g/mol
Exact Mass339.07
IUPAC NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(1,2-benzothiazol-3-yl)acetamide
SMILESO=C(Cc1nsc2ccccc12)N/N=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C17H13N3O3S/c21-17(8-13-12-3-1-2-4-16(12)24-20-13)19-18-9-11-5-6-14-15(7-11)23-10-22-14/h1-7,9H,8,10H2,(H,19,21)/b18-9+
InChIKeyCHUQQTNVYTXZGS-GIJQJNRQSA-N
XLogP2.72
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 52.72
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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Related Compounds

2-(1,2-benzothiazol-3-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 10807060
N-(1,3-benzodioxol-5-ylmethylideneamino)-1-benzothiophene-3-carboxamide
CID 842303
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 6894162
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 6894182
2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]acetamide
CID 5409751
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-hydroxybenzamide
CID 5357673
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-[5-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1100784
N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2-chlorophenyl)butanediamide
CID 5258607
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-bromobenzamide
CID 3358206
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]octanamide
CID 6890470

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(1,2-benzothiazol-3-yl)acetamide?
The IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(1,2-benzothiazol-3-yl)acetamide (CID 10593164) is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(1,2-benzothiazol-3-yl)acetamide.
What is the SMILES notation for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(1,2-benzothiazol-3-yl)acetamide?
The canonical SMILES for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(1,2-benzothiazol-3-yl)acetamide is O=C(Cc1nsc2ccccc12)N/N=C/c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(1,2-benzothiazol-3-yl)acetamide?
The InChIKey is CHUQQTNVYTXZGS-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H13N3O3S/c21-17(8-13-12-3-1-2-4-16(12)24-20-13)19-18-9-11-5-6-14-15(7-11)23-10-22-14/h1-7,9H,8,10H2,(H,19,21)/b18-9+.
What are the key properties of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(1,2-benzothiazol-3-yl)acetamide?
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(1,2-benzothiazol-3-yl)acetamide has a molecular weight of 339.38 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(1,2-benzothiazol-3-yl)acetamide is sourced from PubChem (CID 10593164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).