6-chloro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide

C11H9ClN4OS2 — CID 2565589

IUPAC6-chloro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
SMILESC=CCSc1nnc(NC(=O)c2ccc(Cl)nc2)s1
InChIInChI=1S/C11H9ClN4OS2/c1-2-5-18-11-16-15-10(19-11)14-9(17)7-3-4-8(12)13-6-7/h2-4,6H,1,5H2,(H,14,15,17)
InChIKeyADALCYXRLBGHFK-UHFFFAOYSA-N
MW312.81 g/mol
LogP3.12
Rot. Bonds5

About 6-chloro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide

6-chloro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide (PubChem CID 2565589) has the molecular formula C11H9ClN4OS2 and a molecular weight of 312.81 g/mol. Its IUPAC name is 6-chloro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
PubChem CID2565589
Molecular FormulaC11H9ClN4OS2
Molecular Weight312.81 g/mol
Exact Mass311.99
IUPAC Name6-chloro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
SMILESC=CCSc1nnc(NC(=O)c2ccc(Cl)nc2)s1
InChIInChI=1S/C11H9ClN4OS2/c1-2-5-18-11-16-15-10(19-11)14-9(17)7-3-4-8(12)13-6-7/h2-4,6H,1,5H2,(H,14,15,17)
InChIKeyADALCYXRLBGHFK-UHFFFAOYSA-N
XLogP3.12
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.81
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide (CID 2565589) is 6-chloro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide is C=CCSc1nnc(NC(=O)c2ccc(Cl)nc2)s1.
What is the InChIKey of 6-chloro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide?
The InChIKey is ADALCYXRLBGHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4OS2/c1-2-5-18-11-16-15-10(19-11)14-9(17)7-3-4-8(12)13-6-7/h2-4,6H,1,5H2,(H,14,15,17).
What are the key properties of 6-chloro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide?
6-chloro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide has a molecular weight of 312.81 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 2565589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).