2-[1-(5-nitrothiophen-2-yl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole-6-carboxylic acid

C13H6N6O4S3 — CID 18709393

IUPAC2-[1-(5-nitrothiophen-2-yl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(Sc3nnnn3-c3ccc([N+](=O)[O-])s3)sc2c1
InChIInChI=1S/C13H6N6O4S3/c20-11(21)6-1-2-7-8(5-6)24-13(14-7)26-12-15-16-17-18(12)9-3-4-10(25-9)19(22)23/h1-5H,(H,20,21)
InChIKeyOTGQLNQQUBTSSY-UHFFFAOYSA-N
MW406.43 g/mol
LogP3.09
Rot. Bonds5

About 2-[1-(5-nitrothiophen-2-yl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole-6-carboxylic acid

2-[1-(5-nitrothiophen-2-yl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole-6-carboxylic acid (PubChem CID 18709393) has the molecular formula C13H6N6O4S3 and a molecular weight of 406.43 g/mol. Its IUPAC name is 2-[1-(5-nitrothiophen-2-yl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[1-(5-nitrothiophen-2-yl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole-6-carboxylic acid
PubChem CID18709393
Molecular FormulaC13H6N6O4S3
Molecular Weight406.43 g/mol
Exact Mass405.96
IUPAC Name2-[1-(5-nitrothiophen-2-yl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(Sc3nnnn3-c3ccc([N+](=O)[O-])s3)sc2c1
InChIInChI=1S/C13H6N6O4S3/c20-11(21)6-1-2-7-8(5-6)24-13(14-7)26-12-15-16-17-18(12)9-3-4-10(25-9)19(22)23/h1-5H,(H,20,21)
InChIKeyOTGQLNQQUBTSSY-UHFFFAOYSA-N
XLogP3.09
TPSA136.93 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.43
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-(5-bromothiophen-2-yl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole-6-carboxylic acid
CID 18709316
2-(1-butyltetrazol-5-yl)sulfanyl-1,3-benzothiazole-6-carboxylic acid
CID 18707805
6-nitro-2-(1-pyridin-3-yltetrazol-5-yl)sulfanyl-1,3-benzothiazole
CID 18708275
2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-6-nitro-1,3-benzothiazole
CID 18707707
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-6-methylsulfonyl-1,3-benzothiazole
CID 18708548
4-[5-[(5-bromo-4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]benzoic acid
CID 18708840
2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-6-nitro-1,3-benzothiazole
CID 18708586
2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid
CID 18708153
4-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzoic acid
CID 2880608
4-[5-(1,3-thiazol-2-ylsulfanyl)tetrazol-1-yl]benzoic acid
CID 18709362
4-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]benzoic acid
CID 18708609
2-[(4-cyclohexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid
CID 18707682

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-nitrothiophen-2-yl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[1-(5-nitrothiophen-2-yl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole-6-carboxylic acid (CID 18709393) is 2-[1-(5-nitrothiophen-2-yl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[1-(5-nitrothiophen-2-yl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[1-(5-nitrothiophen-2-yl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1ccc2nc(Sc3nnnn3-c3ccc([N+](=O)[O-])s3)sc2c1.
What is the InChIKey of 2-[1-(5-nitrothiophen-2-yl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is OTGQLNQQUBTSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6N6O4S3/c20-11(21)6-1-2-7-8(5-6)24-13(14-7)26-12-15-16-17-18(12)9-3-4-10(25-9)19(22)23/h1-5H,(H,20,21).
What are the key properties of 2-[1-(5-nitrothiophen-2-yl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole-6-carboxylic acid?
2-[1-(5-nitrothiophen-2-yl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 406.43 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-nitrothiophen-2-yl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 18709393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).