2-(1-butyltetrazol-5-yl)sulfanyl-1,3-benzothiazole-6-carboxylic acid

C13H13N5O2S2 — CID 18707805

IUPAC2-(1-butyltetrazol-5-yl)sulfanyl-1,3-benzothiazole-6-carboxylic acid
SMILESCCCCn1nnnc1Sc1nc2ccc(C(=O)O)cc2s1
InChIInChI=1S/C13H13N5O2S2/c1-2-3-6-18-12(15-16-17-18)22-13-14-9-5-4-8(11(19)20)7-10(9)21-13/h4-5,7H,2-3,6H2,1H3,(H,19,20)
InChIKeyGYCJGVVCLGTTEM-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.93
Rot. Bonds6

About 2-(1-butyltetrazol-5-yl)sulfanyl-1,3-benzothiazole-6-carboxylic acid

2-(1-butyltetrazol-5-yl)sulfanyl-1,3-benzothiazole-6-carboxylic acid (PubChem CID 18707805) has the molecular formula C13H13N5O2S2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 2-(1-butyltetrazol-5-yl)sulfanyl-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(1-butyltetrazol-5-yl)sulfanyl-1,3-benzothiazole-6-carboxylic acid
PubChem CID18707805
Molecular FormulaC13H13N5O2S2
Molecular Weight335.41 g/mol
Exact Mass335.05
IUPAC Name2-(1-butyltetrazol-5-yl)sulfanyl-1,3-benzothiazole-6-carboxylic acid
SMILESCCCCn1nnnc1Sc1nc2ccc(C(=O)O)cc2s1
InChIInChI=1S/C13H13N5O2S2/c1-2-3-6-18-12(15-16-17-18)22-13-14-9-5-4-8(11(19)20)7-10(9)21-13/h4-5,7H,2-3,6H2,1H3,(H,19,20)
InChIKeyGYCJGVVCLGTTEM-UHFFFAOYSA-N
XLogP2.93
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(5-nitrothiophen-2-yl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole-6-carboxylic acid
CID 18709393
2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-6-nitro-1,3-benzothiazole
CID 18708586
methyl 2-butylsulfanyl-1,3-benzothiazole-6-carboxylate
CID 57414563
2-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3-benzothiazole
CID 47009351
2-acetyl-1,3-benzothiazole-6-carboxylic acid
CID 83383444
2-(1-tert-butyltetrazol-5-yl)sulfanyl-1,3-benzothiazole
CID 18707808
2-(1-methyltetrazol-5-yl)sulfanyl-1,3-benzothiazole
CID 18707851
2-[(4-cyclohexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid
CID 18707682
2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid
CID 18708153
2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid
CID 18709184
2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylic acid
CID 2728386

Frequently Asked Questions

What is the IUPAC name of 2-(1-butyltetrazol-5-yl)sulfanyl-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-(1-butyltetrazol-5-yl)sulfanyl-1,3-benzothiazole-6-carboxylic acid (CID 18707805) is 2-(1-butyltetrazol-5-yl)sulfanyl-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-(1-butyltetrazol-5-yl)sulfanyl-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-(1-butyltetrazol-5-yl)sulfanyl-1,3-benzothiazole-6-carboxylic acid is CCCCn1nnnc1Sc1nc2ccc(C(=O)O)cc2s1.
What is the InChIKey of 2-(1-butyltetrazol-5-yl)sulfanyl-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is GYCJGVVCLGTTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2S2/c1-2-3-6-18-12(15-16-17-18)22-13-14-9-5-4-8(11(19)20)7-10(9)21-13/h4-5,7H,2-3,6H2,1H3,(H,19,20).
What are the key properties of 2-(1-butyltetrazol-5-yl)sulfanyl-1,3-benzothiazole-6-carboxylic acid?
2-(1-butyltetrazol-5-yl)sulfanyl-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 335.41 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butyltetrazol-5-yl)sulfanyl-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 18707805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).