N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide

C17H14N2O3S2 — CID 1243429

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
SMILESO=C(CSc1nc2ccccc2s1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H14N2O3S2/c20-16(9-23-17-19-12-3-1-2-4-15(12)24-17)18-8-11-5-6-13-14(7-11)22-10-21-13/h1-7H,8-10H2,(H,18,20)
InChIKeyXKFISASJMNULJG-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.43
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide (PubChem CID 1243429) has the molecular formula C17H14N2O3S2 and a molecular weight of 358.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
PubChem CID1243429
Molecular FormulaC17H14N2O3S2
Molecular Weight358.44 g/mol
Exact Mass358.04
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
SMILESO=C(CSc1nc2ccccc2s1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H14N2O3S2/c20-16(9-23-17-19-12-3-1-2-4-15(12)24-17)18-8-11-5-6-13-14(7-11)22-10-21-13/h1-7H,8-10H2,(H,18,20)
InChIKeyXKFISASJMNULJG-UHFFFAOYSA-N
XLogP3.43
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide (CID 1243429) is N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide is O=C(CSc1nc2ccccc2s1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide?
The InChIKey is XKFISASJMNULJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S2/c20-16(9-23-17-19-12-3-1-2-4-15(12)24-17)18-8-11-5-6-13-14(7-11)22-10-21-13/h1-7H,8-10H2,(H,18,20).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide has a molecular weight of 358.44 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide is sourced from PubChem (CID 1243429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).