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

C14H8N4O2S3 — CID 18708153

IUPAC2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(Sc3n[nH]c(-c4cccs4)n3)sc2c1
InChIInChI=1S/C14H8N4O2S3/c19-12(20)7-3-4-8-10(6-7)22-14(15-8)23-13-16-11(17-18-13)9-2-1-5-21-9/h1-6H,(H,19,20)(H,16,17,18)
InChIKeyGDBHIJFYTJJEQU-UHFFFAOYSA-N
MW360.45 g/mol
LogP3.99
Rot. Bonds4

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

2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 18708153) has the molecular formula C14H8N4O2S3 and a molecular weight of 360.45 g/mol. Its IUPAC name is 2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid
PubChem CID18708153
Molecular FormulaC14H8N4O2S3
Molecular Weight360.45 g/mol
Exact Mass359.98
IUPAC Name2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(Sc3n[nH]c(-c4cccs4)n3)sc2c1
InChIInChI=1S/C14H8N4O2S3/c19-12(20)7-3-4-8-10(6-7)22-14(15-8)23-13-16-11(17-18-13)9-2-1-5-21-9/h1-6H,(H,19,20)(H,16,17,18)
InChIKeyGDBHIJFYTJJEQU-UHFFFAOYSA-N
XLogP3.99
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(4-cyclohexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid
CID 18707682
1-phenyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7457488
1-(2-thiophen-2-yl-1,3-benzothiazol-6-yl)ethanone
CID 46894467
(2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 100515605
2-(3-thiophen-2-ylpropyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470174
3-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)-1,2-oxazole
CID 62733396
2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 6927999
4-(1,3-benzothiazol-2-ylsulfanyl)-3-bromobenzoic acid
CID 82800722
1-(3-bromophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 9361663
3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 55631629
2-[1-(5-bromothiophen-2-yl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole-6-carboxylic acid
CID 18709316
N-[(1S)-1-phenylethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7457349

Frequently Asked Questions

What is the IUPAC name of 2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid (CID 18708153) is 2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1ccc2nc(Sc3n[nH]c(-c4cccs4)n3)sc2c1.
What is the InChIKey of 2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is GDBHIJFYTJJEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N4O2S3/c19-12(20)7-3-4-8-10(6-7)22-14(15-8)23-13-16-11(17-18-13)9-2-1-5-21-9/h1-6H,(H,19,20)(H,16,17,18).
What are the key properties of 2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid?
2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 360.45 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 18708153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).