N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide

C14H12N2O4S — CID 803577

IUPACN-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCC(=O)c1sc(NC(=O)c2ccc3c(c2)OCO3)nc1C
InChIInChI=1S/C14H12N2O4S/c1-7-12(8(2)17)21-14(15-7)16-13(18)9-3-4-10-11(5-9)20-6-19-10/h3-5H,6H2,1-2H3,(H,15,16,18)
InChIKeyZXAPOBJYCWUJLZ-UHFFFAOYSA-N
MW304.33 g/mol
LogP2.64
Rot. Bonds3

About N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide

N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 803577) has the molecular formula C14H12N2O4S and a molecular weight of 304.33 g/mol. Its IUPAC name is N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID803577
Molecular FormulaC14H12N2O4S
Molecular Weight304.33 g/mol
Exact Mass304.05
IUPAC NameN-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCC(=O)c1sc(NC(=O)c2ccc3c(c2)OCO3)nc1C
InChIInChI=1S/C14H12N2O4S/c1-7-12(8(2)17)21-14(15-7)16-13(18)9-3-4-10-11(5-9)20-6-19-10/h3-5H,6H2,1-2H3,(H,15,16,18)
InChIKeyZXAPOBJYCWUJLZ-UHFFFAOYSA-N
XLogP2.64
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide (CID 803577) is N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide is CC(=O)c1sc(NC(=O)c2ccc3c(c2)OCO3)nc1C.
What is the InChIKey of N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is ZXAPOBJYCWUJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4S/c1-7-12(8(2)17)21-14(15-7)16-13(18)9-3-4-10-11(5-9)20-6-19-10/h3-5H,6H2,1-2H3,(H,15,16,18).
What are the key properties of N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 304.33 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 803577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).