N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3,4-dimethoxybenzenesulfonamide

C19H16N2O4S3 — CID 45267157

IUPACN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2sccc2-c2nc3ccccc3s2)cc1OC
InChIInChI=1S/C19H16N2O4S3/c1-24-15-8-7-12(11-16(15)25-2)28(22,23)21-19-13(9-10-26-19)18-20-14-5-3-4-6-17(14)27-18/h3-11,21H,1-2H3
InChIKeyHJDXSUXURISFQL-UHFFFAOYSA-N
MW432.55 g/mol
LogP4.84
Rot. Bonds6

About N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3,4-dimethoxybenzenesulfonamide

N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3,4-dimethoxybenzenesulfonamide (PubChem CID 45267157) has the molecular formula C19H16N2O4S3 and a molecular weight of 432.55 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3,4-dimethoxybenzenesulfonamide
PubChem CID45267157
Molecular FormulaC19H16N2O4S3
Molecular Weight432.55 g/mol
Exact Mass432.03
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2sccc2-c2nc3ccccc3s2)cc1OC
InChIInChI=1S/C19H16N2O4S3/c1-24-15-8-7-12(11-16(15)25-2)28(22,23)21-19-13(9-10-26-19)18-20-14-5-3-4-6-17(14)27-18/h3-11,21H,1-2H3
InChIKeyHJDXSUXURISFQL-UHFFFAOYSA-N
XLogP4.84
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3,4-dimethoxybenzenesulfonamide (CID 45267157) is N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2sccc2-c2nc3ccccc3s2)cc1OC.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3,4-dimethoxybenzenesulfonamide?
The InChIKey is HJDXSUXURISFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4S3/c1-24-15-8-7-12(11-16(15)25-2)28(22,23)21-19-13(9-10-26-19)18-20-14-5-3-4-6-17(14)27-18/h3-11,21H,1-2H3.
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3,4-dimethoxybenzenesulfonamide?
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3,4-dimethoxybenzenesulfonamide has a molecular weight of 432.55 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 45267157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).