4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-1,3-benzothiazole-2-carboximidamide

C16H11F3N8O2S2 — CID 118266262

IUPAC4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-1,3-benzothiazole-2-carboximidamide
SMILES[H]/N=C(\N)c1nc2c(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1
InChIInChI=1S/C16H11F3N8O2S2/c17-16(18,19)8-5-4-6(10(12(8)31(22,28)29)14-24-26-27-25-14)7-2-1-3-9-11(7)23-15(30-9)13(20)21/h1-5H,(H3,20,21)(H2,22,28,29)(H,24,25,26,27)
InChIKeySSFLYMMIUNKDPP-UHFFFAOYSA-N
MW468.45 g/mol
LogP2.09
Rot. Bonds4

About 4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-1,3-benzothiazole-2-carboximidamide

4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-1,3-benzothiazole-2-carboximidamide (PubChem CID 118266262) has the molecular formula C16H11F3N8O2S2 and a molecular weight of 468.45 g/mol. Its IUPAC name is 4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-1,3-benzothiazole-2-carboximidamide.

Molecular Properties

Compound Name4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-1,3-benzothiazole-2-carboximidamide
PubChem CID118266262
Molecular FormulaC16H11F3N8O2S2
Molecular Weight468.45 g/mol
Exact Mass468.04
IUPAC Name4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-1,3-benzothiazole-2-carboximidamide
SMILES[H]/N=C(\N)c1nc2c(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1
InChIInChI=1S/C16H11F3N8O2S2/c17-16(18,19)8-5-4-6(10(12(8)31(22,28)29)14-24-26-27-25-14)7-2-1-3-9-11(7)23-15(30-9)13(20)21/h1-5H,(H3,20,21)(H2,22,28,29)(H,24,25,26,27)
InChIKeySSFLYMMIUNKDPP-UHFFFAOYSA-N
XLogP2.09
TPSA177.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.45
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-1,3-benzothiazole-2-carboximidamide?
The IUPAC name of 4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-1,3-benzothiazole-2-carboximidamide (CID 118266262) is 4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-1,3-benzothiazole-2-carboximidamide.
What is the SMILES notation for 4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-1,3-benzothiazole-2-carboximidamide?
The canonical SMILES for 4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-1,3-benzothiazole-2-carboximidamide is [H]/N=C(\N)c1nc2c(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1.
What is the InChIKey of 4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-1,3-benzothiazole-2-carboximidamide?
The InChIKey is SSFLYMMIUNKDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N8O2S2/c17-16(18,19)8-5-4-6(10(12(8)31(22,28)29)14-24-26-27-25-14)7-2-1-3-9-11(7)23-15(30-9)13(20)21/h1-5H,(H3,20,21)(H2,22,28,29)(H,24,25,26,27).
What are the key properties of 4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-1,3-benzothiazole-2-carboximidamide?
4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-1,3-benzothiazole-2-carboximidamide has a molecular weight of 468.45 g/mol, XLogP of 2.09, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-1,3-benzothiazole-2-carboximidamide is sourced from PubChem (CID 118266262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).