2-acetamido-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide

C13H9F2N3O4S — CID 39046844

IUPAC2-acetamido-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide
SMILESCC(=O)Nc1nc(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)cs1
InChIInChI=1S/C13H9F2N3O4S/c1-6(19)16-12-18-8(5-23-12)11(20)17-7-2-3-9-10(4-7)22-13(14,15)21-9/h2-5H,1H3,(H,17,20)(H,16,18,19)
InChIKeyMPQPOQRDPPTILE-UHFFFAOYSA-N
MW341.30 g/mol
LogP2.68
Rot. Bonds3

About 2-acetamido-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide

2-acetamido-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide (PubChem CID 39046844) has the molecular formula C13H9F2N3O4S and a molecular weight of 341.30 g/mol. Its IUPAC name is 2-acetamido-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-acetamido-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide
PubChem CID39046844
Molecular FormulaC13H9F2N3O4S
Molecular Weight341.30 g/mol
Exact Mass341.03
IUPAC Name2-acetamido-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide
SMILESCC(=O)Nc1nc(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)cs1
InChIInChI=1S/C13H9F2N3O4S/c1-6(19)16-12-18-8(5-23-12)11(20)17-7-2-3-9-10(4-7)22-13(14,15)21-9/h2-5H,1H3,(H,17,20)(H,16,18,19)
InChIKeyMPQPOQRDPPTILE-UHFFFAOYSA-N
XLogP2.68
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.30
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-acetamido-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide (CID 39046844) is 2-acetamido-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-acetamido-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-acetamido-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide is CC(=O)Nc1nc(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)cs1.
What is the InChIKey of 2-acetamido-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is MPQPOQRDPPTILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2N3O4S/c1-6(19)16-12-18-8(5-23-12)11(20)17-7-2-3-9-10(4-7)22-13(14,15)21-9/h2-5H,1H3,(H,17,20)(H,16,18,19).
What are the key properties of 2-acetamido-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide?
2-acetamido-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 341.30 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 39046844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).