3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-hydroxyethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide

C16H15N7O3S2 — CID 118266658

IUPAC3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-hydroxyethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNc1nc2c(-c3ccc(CCO)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1
InChIInChI=1S/C16H15N7O3S2/c17-16-19-13-10(2-1-3-11(13)27-16)9-5-4-8(6-7-24)14(28(18,25)26)12(9)15-20-22-23-21-15/h1-5,24H,6-7H2,(H2,17,19)(H2,18,25,26)(H,20,21,22,23)
InChIKeyZOGZKYRUQSPGFC-UHFFFAOYSA-N
MW417.48 g/mol
LogP0.91
Rot. Bonds5

About 3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-hydroxyethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide

3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-hydroxyethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 118266658) has the molecular formula C16H15N7O3S2 and a molecular weight of 417.48 g/mol. Its IUPAC name is 3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-hydroxyethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-hydroxyethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID118266658
Molecular FormulaC16H15N7O3S2
Molecular Weight417.48 g/mol
Exact Mass417.07
IUPAC Name3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-hydroxyethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNc1nc2c(-c3ccc(CCO)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1
InChIInChI=1S/C16H15N7O3S2/c17-16-19-13-10(2-1-3-11(13)27-16)9-5-4-8(6-7-24)14(28(18,25)26)12(9)15-20-22-23-21-15/h1-5,24H,6-7H2,(H2,17,19)(H2,18,25,26)(H,20,21,22,23)
InChIKeyZOGZKYRUQSPGFC-UHFFFAOYSA-N
XLogP0.91
TPSA173.76 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-hydroxyethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-hydroxyethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 118266658) is 3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-hydroxyethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-hydroxyethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-hydroxyethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide is Nc1nc2c(-c3ccc(CCO)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1.
What is the InChIKey of 3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-hydroxyethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is ZOGZKYRUQSPGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7O3S2/c17-16-19-13-10(2-1-3-11(13)27-16)9-5-4-8(6-7-24)14(28(18,25)26)12(9)15-20-22-23-21-15/h1-5,24H,6-7H2,(H2,17,19)(H2,18,25,26)(H,20,21,22,23).
What are the key properties of 3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-hydroxyethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-hydroxyethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 417.48 g/mol, XLogP of 0.91, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-hydroxyethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 118266658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).