5-bromo-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-2-sulfonamide

C12H9BrN2O2S4 — CID 2823621

IUPAC5-bromo-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-2-sulfonamide
SMILESCSc1nc2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2s1
InChIInChI=1S/C12H9BrN2O2S4/c1-18-12-14-8-3-2-7(6-9(8)19-12)15-21(16,17)11-5-4-10(13)20-11/h2-6,15H,1H3
InChIKeyJLTQFVAOWLBLQQ-UHFFFAOYSA-N
MW421.39 g/mol
LogP4.64
Rot. Bonds4

About 5-bromo-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-2-sulfonamide

5-bromo-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-2-sulfonamide (PubChem CID 2823621) has the molecular formula C12H9BrN2O2S4 and a molecular weight of 421.39 g/mol. Its IUPAC name is 5-bromo-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-2-sulfonamide
PubChem CID2823621
Molecular FormulaC12H9BrN2O2S4
Molecular Weight421.39 g/mol
Exact Mass419.87
IUPAC Name5-bromo-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-2-sulfonamide
SMILESCSc1nc2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2s1
InChIInChI=1S/C12H9BrN2O2S4/c1-18-12-14-8-3-2-7(6-9(8)19-12)15-21(16,17)11-5-4-10(13)20-11/h2-6,15H,1H3
InChIKeyJLTQFVAOWLBLQQ-UHFFFAOYSA-N
XLogP4.64
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-2-sulfonamide (CID 2823621) is 5-bromo-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-2-sulfonamide is CSc1nc2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2s1.
What is the InChIKey of 5-bromo-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-2-sulfonamide?
The InChIKey is JLTQFVAOWLBLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O2S4/c1-18-12-14-8-3-2-7(6-9(8)19-12)15-21(16,17)11-5-4-10(13)20-11/h2-6,15H,1H3.
What are the key properties of 5-bromo-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-2-sulfonamide?
5-bromo-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-2-sulfonamide has a molecular weight of 421.39 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 2823621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).