2-[(4-cyclohexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid

C20H18N4O2S3 — CID 18707682

IUPAC2-[(4-cyclohexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(Sc3nnc(-c4cccs4)n3C3CCCCC3)sc2c1
InChIInChI=1S/C20H18N4O2S3/c25-18(26)12-8-9-14-16(11-12)28-20(21-14)29-19-23-22-17(15-7-4-10-27-15)24(19)13-5-2-1-3-6-13/h4,7-11,13H,1-3,5-6H2,(H,25,26)
InChIKeyZUPCFFJURMZQCU-UHFFFAOYSA-N
MW442.59 g/mol
LogP5.97
Rot. Bonds5

About 2-[(4-cyclohexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid

2-[(4-cyclohexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 18707682) has the molecular formula C20H18N4O2S3 and a molecular weight of 442.59 g/mol. Its IUPAC name is 2-[(4-cyclohexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[(4-cyclohexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid
PubChem CID18707682
Molecular FormulaC20H18N4O2S3
Molecular Weight442.59 g/mol
Exact Mass442.06
IUPAC Name2-[(4-cyclohexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(Sc3nnc(-c4cccs4)n3C3CCCCC3)sc2c1
InChIInChI=1S/C20H18N4O2S3/c25-18(26)12-8-9-14-16(11-12)28-20(21-14)29-19-23-22-17(15-7-4-10-27-15)24(19)13-5-2-1-3-6-13/h4,7-11,13H,1-3,5-6H2,(H,25,26)
InChIKeyZUPCFFJURMZQCU-UHFFFAOYSA-N
XLogP5.97
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclohexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[(4-cyclohexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid (CID 18707682) is 2-[(4-cyclohexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[(4-cyclohexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[(4-cyclohexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1ccc2nc(Sc3nnc(-c4cccs4)n3C3CCCCC3)sc2c1.
What is the InChIKey of 2-[(4-cyclohexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is ZUPCFFJURMZQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S3/c25-18(26)12-8-9-14-16(11-12)28-20(21-14)29-19-23-22-17(15-7-4-10-27-15)24(19)13-5-2-1-3-6-13/h4,7-11,13H,1-3,5-6H2,(H,25,26).
What are the key properties of 2-[(4-cyclohexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid?
2-[(4-cyclohexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 442.59 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclohexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 18707682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).