2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-methylsulfonyl-3-(2H-tetrazol-5-yl)phenyl]ethanol

C17H16N6O3S2 — CID 122694401

IUPAC2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-methylsulfonyl-3-(2H-tetrazol-5-yl)phenyl]ethanol
SMILESCS(=O)(=O)c1c(CCO)ccc(-c2cccc3sc(N)nc23)c1-c1nn[nH]n1
InChIInChI=1S/C17H16N6O3S2/c1-28(25,26)15-9(7-8-24)5-6-10(13(15)16-20-22-23-21-16)11-3-2-4-12-14(11)19-17(18)27-12/h2-6,24H,7-8H2,1H3,(H2,18,19)(H,20,21,22,23)
InChIKeyJTIAQDCSSXUWNN-UHFFFAOYSA-N
MW416.49 g/mol
LogP1.66
Rot. Bonds5

About 2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-methylsulfonyl-3-(2H-tetrazol-5-yl)phenyl]ethanol

2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-methylsulfonyl-3-(2H-tetrazol-5-yl)phenyl]ethanol (PubChem CID 122694401) has the molecular formula C17H16N6O3S2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-methylsulfonyl-3-(2H-tetrazol-5-yl)phenyl]ethanol.

Molecular Properties

Compound Name2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-methylsulfonyl-3-(2H-tetrazol-5-yl)phenyl]ethanol
PubChem CID122694401
Molecular FormulaC17H16N6O3S2
Molecular Weight416.49 g/mol
Exact Mass416.07
IUPAC Name2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-methylsulfonyl-3-(2H-tetrazol-5-yl)phenyl]ethanol
SMILESCS(=O)(=O)c1c(CCO)ccc(-c2cccc3sc(N)nc23)c1-c1nn[nH]n1
InChIInChI=1S/C17H16N6O3S2/c1-28(25,26)15-9(7-8-24)5-6-10(13(15)16-20-22-23-21-16)11-3-2-4-12-14(11)19-17(18)27-12/h2-6,24H,7-8H2,1H3,(H2,18,19)(H,20,21,22,23)
InChIKeyJTIAQDCSSXUWNN-UHFFFAOYSA-N
XLogP1.66
TPSA147.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-methylsulfonyl-3-(2H-tetrazol-5-yl)phenyl]ethanol?
The IUPAC name of 2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-methylsulfonyl-3-(2H-tetrazol-5-yl)phenyl]ethanol (CID 122694401) is 2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-methylsulfonyl-3-(2H-tetrazol-5-yl)phenyl]ethanol.
What is the SMILES notation for 2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-methylsulfonyl-3-(2H-tetrazol-5-yl)phenyl]ethanol?
The canonical SMILES for 2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-methylsulfonyl-3-(2H-tetrazol-5-yl)phenyl]ethanol is CS(=O)(=O)c1c(CCO)ccc(-c2cccc3sc(N)nc23)c1-c1nn[nH]n1.
What is the InChIKey of 2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-methylsulfonyl-3-(2H-tetrazol-5-yl)phenyl]ethanol?
The InChIKey is JTIAQDCSSXUWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O3S2/c1-28(25,26)15-9(7-8-24)5-6-10(13(15)16-20-22-23-21-16)11-3-2-4-12-14(11)19-17(18)27-12/h2-6,24H,7-8H2,1H3,(H2,18,19)(H,20,21,22,23).
What are the key properties of 2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-methylsulfonyl-3-(2H-tetrazol-5-yl)phenyl]ethanol?
2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-methylsulfonyl-3-(2H-tetrazol-5-yl)phenyl]ethanol has a molecular weight of 416.49 g/mol, XLogP of 1.66, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-methylsulfonyl-3-(2H-tetrazol-5-yl)phenyl]ethanol is sourced from PubChem (CID 122694401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).