N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide

C19H14N2O3S3 — CID 45272245

IUPACN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide
SMILESO=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc2c(c1)CCO2
InChIInChI=1S/C19H14N2O3S3/c22-27(23,13-5-6-16-12(11-13)7-9-24-16)21-19-14(8-10-25-19)18-20-15-3-1-2-4-17(15)26-18/h1-6,8,10-11,21H,7,9H2
InChIKeyLJLFRNLUXXBYTE-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.76
Rot. Bonds4

About N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide

N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide (PubChem CID 45272245) has the molecular formula C19H14N2O3S3 and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide
PubChem CID45272245
Molecular FormulaC19H14N2O3S3
Molecular Weight414.53 g/mol
Exact Mass414.02
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide
SMILESO=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc2c(c1)CCO2
InChIInChI=1S/C19H14N2O3S3/c22-27(23,13-5-6-16-12(11-13)7-9-24-16)21-19-14(8-10-25-19)18-20-15-3-1-2-4-17(15)26-18/h1-6,8,10-11,21H,7,9H2
InChIKeyLJLFRNLUXXBYTE-UHFFFAOYSA-N
XLogP4.76
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(3,4-dimethoxyphenyl)benzenesulfonamide
CID 45267187
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(3,5-dimethylpyrazol-1-yl)benzenesulfonamide
CID 45269690
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(2-chlorophenoxy)benzenesulfonamide
CID 45271420
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-chloro-2-fluorobenzenesulfonamide
CID 45273143
N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-methyl-2-oxo-3H-indole-5-sulfonamide
CID 24602664
N-(4-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 110760967
N-(5-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 51072921
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 51177885
N-[2-(dimethylamino)-4,6-dimethylpyrimidin-5-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 122356397
N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 122303524
N-[2-(trifluoromethyl)pyrimidin-5-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 166375644
N-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 46807428

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide (CID 45272245) is N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide is O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc2c(c1)CCO2.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide?
The InChIKey is LJLFRNLUXXBYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O3S3/c22-27(23,13-5-6-16-12(11-13)7-9-24-16)21-19-14(8-10-25-19)18-20-15-3-1-2-4-17(15)26-18/h1-6,8,10-11,21H,7,9H2.
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide?
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide has a molecular weight of 414.53 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide is sourced from PubChem (CID 45272245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).