2-[[4-(4-cyanophenyl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]-2-methylpropanoic acid

C17H13N3O2S2 — CID 121461419

IUPAC2-[[4-(4-cyanophenyl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1ccc2nsnc2c1-c1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C17H13N3O2S2/c1-17(2,16(21)22)23-13-8-7-12-15(20-24-19-12)14(13)11-5-3-10(9-18)4-6-11/h3-8H,1-2H3,(H,21,22)
InChIKeyZFTUJLAGWPBYNM-UHFFFAOYSA-N
MW355.44 g/mol
LogP4.19
Rot. Bonds4

About 2-[[4-(4-cyanophenyl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]-2-methylpropanoic acid

2-[[4-(4-cyanophenyl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 121461419) has the molecular formula C17H13N3O2S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-[[4-(4-cyanophenyl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-(4-cyanophenyl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID121461419
Molecular FormulaC17H13N3O2S2
Molecular Weight355.44 g/mol
Exact Mass355.04
IUPAC Name2-[[4-(4-cyanophenyl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1ccc2nsnc2c1-c1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C17H13N3O2S2/c1-17(2,16(21)22)23-13-8-7-12-15(20-24-19-12)14(13)11-5-3-10(9-18)4-6-11/h3-8H,1-2H3,(H,21,22)
InChIKeyZFTUJLAGWPBYNM-UHFFFAOYSA-N
XLogP4.19
TPSA86.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-cyanophenyl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-(4-cyanophenyl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]-2-methylpropanoic acid (CID 121461419) is 2-[[4-(4-cyanophenyl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-(4-cyanophenyl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-(4-cyanophenyl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]-2-methylpropanoic acid is CC(C)(Sc1ccc2nsnc2c1-c1ccc(C#N)cc1)C(=O)O.
What is the InChIKey of 2-[[4-(4-cyanophenyl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is ZFTUJLAGWPBYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S2/c1-17(2,16(21)22)23-13-8-7-12-15(20-24-19-12)14(13)11-5-3-10(9-18)4-6-11/h3-8H,1-2H3,(H,21,22).
What are the key properties of 2-[[4-(4-cyanophenyl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
2-[[4-(4-cyanophenyl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 355.44 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-cyanophenyl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 121461419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).