N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,3-benzothiazole-6-carboxamide

C17H14N2O3S — CID 973027

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,3-benzothiazole-6-carboxamide
SMILESCc1nc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2s1
InChIInChI=1S/C17H14N2O3S/c1-10-19-13-4-3-12(7-16(13)23-10)17(20)18-8-11-2-5-14-15(6-11)22-9-21-14/h2-7H,8-9H2,1H3,(H,18,20)
InChIKeyVWEGPPZTKXKAKO-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.26
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,3-benzothiazole-6-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,3-benzothiazole-6-carboxamide (PubChem CID 973027) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,3-benzothiazole-6-carboxamide
PubChem CID973027
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,3-benzothiazole-6-carboxamide
SMILESCc1nc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2s1
InChIInChI=1S/C17H14N2O3S/c1-10-19-13-4-3-12(7-16(13)23-10)17(20)18-8-11-2-5-14-15(6-11)22-9-21-14/h2-7H,8-9H2,1H3,(H,18,20)
InChIKeyVWEGPPZTKXKAKO-UHFFFAOYSA-N
XLogP3.26
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,3-benzothiazole-6-carboxamide (CID 973027) is N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,3-benzothiazole-6-carboxamide is Cc1nc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2s1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,3-benzothiazole-6-carboxamide?
The InChIKey is VWEGPPZTKXKAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c1-10-19-13-4-3-12(7-16(13)23-10)17(20)18-8-11-2-5-14-15(6-11)22-9-21-14/h2-7H,8-9H2,1H3,(H,18,20).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,3-benzothiazole-6-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,3-benzothiazole-6-carboxamide has a molecular weight of 326.38 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 973027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).