2-[(5-butyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid

C10H11N3O2S3 — CID 18707537

IUPAC2-[(5-butyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid
SMILESCCCCc1nnc(Sc2ncc(C(=O)O)s2)s1
InChIInChI=1S/C10H11N3O2S3/c1-2-3-4-7-12-13-10(17-7)18-9-11-5-6(16-9)8(14)15/h5H,2-4H2,1H3,(H,14,15)
InChIKeyUJESKIHPXZPORY-UHFFFAOYSA-N
MW301.42 g/mol
LogP3.19
Rot. Bonds6

About 2-[(5-butyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid

2-[(5-butyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 18707537) has the molecular formula C10H11N3O2S3 and a molecular weight of 301.42 g/mol. Its IUPAC name is 2-[(5-butyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(5-butyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid
PubChem CID18707537
Molecular FormulaC10H11N3O2S3
Molecular Weight301.42 g/mol
Exact Mass301.00
IUPAC Name2-[(5-butyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid
SMILESCCCCc1nnc(Sc2ncc(C(=O)O)s2)s1
InChIInChI=1S/C10H11N3O2S3/c1-2-3-4-7-12-13-10(17-7)18-9-11-5-6(16-9)8(14)15/h5H,2-4H2,1H3,(H,14,15)
InChIKeyUJESKIHPXZPORY-UHFFFAOYSA-N
XLogP3.19
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-butyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(5-butyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid (CID 18707537) is 2-[(5-butyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(5-butyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(5-butyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid is CCCCc1nnc(Sc2ncc(C(=O)O)s2)s1.
What is the InChIKey of 2-[(5-butyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is UJESKIHPXZPORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2S3/c1-2-3-4-7-12-13-10(17-7)18-9-11-5-6(16-9)8(14)15/h5H,2-4H2,1H3,(H,14,15).
What are the key properties of 2-[(5-butyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid?
2-[(5-butyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 301.42 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-butyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 18707537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).