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

C9H11N5O2S2 — CID 18707759

IUPAC2-(1-butyltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylic acid
SMILESCCCCn1nnnc1Sc1ncc(C(=O)O)s1
InChIInChI=1S/C9H11N5O2S2/c1-2-3-4-14-8(11-12-13-14)18-9-10-5-6(17-9)7(15)16/h5H,2-4H2,1H3,(H,15,16)
InChIKeySZIHKXSMHXEDJB-UHFFFAOYSA-N
MW285.35 g/mol
LogP1.78
Rot. Bonds6

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

2-(1-butyltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylic acid (PubChem CID 18707759) has the molecular formula C9H11N5O2S2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 2-(1-butyltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(1-butyltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylic acid
PubChem CID18707759
Molecular FormulaC9H11N5O2S2
Molecular Weight285.35 g/mol
Exact Mass285.04
IUPAC Name2-(1-butyltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylic acid
SMILESCCCCn1nnnc1Sc1ncc(C(=O)O)s1
InChIInChI=1S/C9H11N5O2S2/c1-2-3-4-14-8(11-12-13-14)18-9-10-5-6(17-9)7(15)16/h5H,2-4H2,1H3,(H,15,16)
InChIKeySZIHKXSMHXEDJB-UHFFFAOYSA-N
XLogP1.78
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Related Compounds

2-[1-[3-(Dimethylamino)propyl]tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid
CID 18707520
2-(1-Methyltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylic acid
CID 18707580
2-(1-Tert-butyltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylic acid
CID 18707608
2-[1-(Carboxymethyl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid
CID 18707613
2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid
CID 18707653
2-(2-Ethyltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylic acid
CID 18707839
2-(1-Ethyltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylic acid
CID 18708071
2-[(3-Ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid
CID 18708141
2-[2-(Carboxymethyl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid
CID 18708160
2-(2H-tetrazol-5-ylsulfanyl)-1,3-thiazole-5-carboxylic acid
CID 18708223
2-[(3-Butyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid
CID 18708229
2-[(5-Propyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid
CID 18708259

Frequently Asked Questions

What is the IUPAC name of 2-(1-butyltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(1-butyltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylic acid (CID 18707759) is 2-(1-butyltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(1-butyltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(1-butyltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylic acid is CCCCn1nnnc1Sc1ncc(C(=O)O)s1.
What is the InChIKey of 2-(1-butyltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is SZIHKXSMHXEDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2S2/c1-2-3-4-14-8(11-12-13-14)18-9-10-5-6(17-9)7(15)16/h5H,2-4H2,1H3,(H,15,16).
What are the key properties of 2-(1-butyltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylic acid?
2-(1-butyltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 285.35 g/mol, XLogP of 1.78, 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-thiazole-5-carboxylic acid is sourced from PubChem (CID 18707759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).