2-[2-(1,3-benzodioxol-5-ylsulfonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C14H14N2O6S2 — CID 146128010

IUPAC2-[2-(1,3-benzodioxol-5-ylsulfonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CCNS(=O)(=O)c2ccc3c(c2)OCO3)sc1C(=O)O
InChIInChI=1S/C14H14N2O6S2/c1-8-13(14(17)18)23-12(16-8)4-5-15-24(19,20)9-2-3-10-11(6-9)22-7-21-10/h2-3,6,15H,4-5,7H2,1H3,(H,17,18)
InChIKeyGEFWTYZNGJBYRI-UHFFFAOYSA-N
MW370.41 g/mol
LogP1.40
Rot. Bonds6

About 2-[2-(1,3-benzodioxol-5-ylsulfonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[2-(1,3-benzodioxol-5-ylsulfonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 146128010) has the molecular formula C14H14N2O6S2 and a molecular weight of 370.41 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-ylsulfonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-ylsulfonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID146128010
Molecular FormulaC14H14N2O6S2
Molecular Weight370.41 g/mol
Exact Mass370.03
IUPAC Name2-[2-(1,3-benzodioxol-5-ylsulfonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CCNS(=O)(=O)c2ccc3c(c2)OCO3)sc1C(=O)O
InChIInChI=1S/C14H14N2O6S2/c1-8-13(14(17)18)23-12(16-8)4-5-15-24(19,20)9-2-3-10-11(6-9)22-7-21-10/h2-3,6,15H,4-5,7H2,1H3,(H,17,18)
InChIKeyGEFWTYZNGJBYRI-UHFFFAOYSA-N
XLogP1.40
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110739533
4-methyl-2-[2-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonylamino]ethyl]-1,3-thiazole-5-carboxylic acid
CID 146128032
N-[2-(2,5-dimethylphenyl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110787318
N-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110415763
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 17451134
N-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110323255
N-(2-propan-2-yloxyethyl)-1,3-benzodioxole-5-sulfonamide
CID 110602847
2-(1,3-benzodioxol-5-ylsulfonylamino)acetate
CID 7744996
N-[2-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 49460186
N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 91907142
N-(2-piperidin-1-ylsulfonylethyl)-1,3-benzodioxole-5-sulfonamide
CID 110287605
N-[2-(2,5-difluorophenyl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110788208

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-ylsulfonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-ylsulfonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 146128010) is 2-[2-(1,3-benzodioxol-5-ylsulfonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-ylsulfonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-ylsulfonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(CCNS(=O)(=O)c2ccc3c(c2)OCO3)sc1C(=O)O.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-ylsulfonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is GEFWTYZNGJBYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O6S2/c1-8-13(14(17)18)23-12(16-8)4-5-15-24(19,20)9-2-3-10-11(6-9)22-7-21-10/h2-3,6,15H,4-5,7H2,1H3,(H,17,18).
What are the key properties of 2-[2-(1,3-benzodioxol-5-ylsulfonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[2-(1,3-benzodioxol-5-ylsulfonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 370.41 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-ylsulfonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 146128010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).