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

C17H15FN6O3S2 — CID 122694424

IUPAC2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-methylsulfonyl-3-(2H-tetrazol-5-yl)phenyl]-2-fluoroethanol
SMILESCS(=O)(=O)c1c(C(F)CO)ccc(-c2cccc3sc(N)nc23)c1-c1nn[nH]n1
InChIInChI=1S/C17H15FN6O3S2/c1-29(26,27)15-10(11(18)7-25)6-5-8(13(15)16-21-23-24-22-16)9-3-2-4-12-14(9)20-17(19)28-12/h2-6,11,25H,7H2,1H3,(H2,19,20)(H,21,22,23,24)
InChIKeyVUOYKWIOOFWRSI-UHFFFAOYSA-N
MW434.48 g/mol
LogP2.13
Rot. Bonds5

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

2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-methylsulfonyl-3-(2H-tetrazol-5-yl)phenyl]-2-fluoroethanol (PubChem CID 122694424) has the molecular formula C17H15FN6O3S2 and a molecular weight of 434.48 g/mol. Its IUPAC name is 2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-methylsulfonyl-3-(2H-tetrazol-5-yl)phenyl]-2-fluoroethanol.

Molecular Properties

Compound Name2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-methylsulfonyl-3-(2H-tetrazol-5-yl)phenyl]-2-fluoroethanol
PubChem CID122694424
Molecular FormulaC17H15FN6O3S2
Molecular Weight434.48 g/mol
Exact Mass434.06
IUPAC Name2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-methylsulfonyl-3-(2H-tetrazol-5-yl)phenyl]-2-fluoroethanol
SMILESCS(=O)(=O)c1c(C(F)CO)ccc(-c2cccc3sc(N)nc23)c1-c1nn[nH]n1
InChIInChI=1S/C17H15FN6O3S2/c1-29(26,27)15-10(11(18)7-25)6-5-8(13(15)16-21-23-24-22-16)9-3-2-4-12-14(9)20-17(19)28-12/h2-6,11,25H,7H2,1H3,(H2,19,20)(H,21,22,23,24)
InChIKeyVUOYKWIOOFWRSI-UHFFFAOYSA-N
XLogP2.13
TPSA147.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 52.13
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]-2-fluoroethanol?
The IUPAC name of 2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-methylsulfonyl-3-(2H-tetrazol-5-yl)phenyl]-2-fluoroethanol (CID 122694424) is 2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-methylsulfonyl-3-(2H-tetrazol-5-yl)phenyl]-2-fluoroethanol.
What is the SMILES notation for 2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-methylsulfonyl-3-(2H-tetrazol-5-yl)phenyl]-2-fluoroethanol?
The canonical SMILES for 2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-methylsulfonyl-3-(2H-tetrazol-5-yl)phenyl]-2-fluoroethanol is CS(=O)(=O)c1c(C(F)CO)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]-2-fluoroethanol?
The InChIKey is VUOYKWIOOFWRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN6O3S2/c1-29(26,27)15-10(11(18)7-25)6-5-8(13(15)16-21-23-24-22-16)9-3-2-4-12-14(9)20-17(19)28-12/h2-6,11,25H,7H2,1H3,(H2,19,20)(H,21,22,23,24).
What are the key properties of 2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-methylsulfonyl-3-(2H-tetrazol-5-yl)phenyl]-2-fluoroethanol?
2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-methylsulfonyl-3-(2H-tetrazol-5-yl)phenyl]-2-fluoroethanol has a molecular weight of 434.48 g/mol, XLogP of 2.13, 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]-2-fluoroethanol is sourced from PubChem (CID 122694424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).