N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-4-oxochromene-2-carboxamide

C13H9N3O3S2 — CID 39835229

IUPACN-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-4-oxochromene-2-carboxamide
SMILESCSc1nsc(NC(=O)c2cc(=O)c3ccccc3o2)n1
InChIInChI=1S/C13H9N3O3S2/c1-20-13-15-12(21-16-13)14-11(18)10-6-8(17)7-4-2-3-5-9(7)19-10/h2-6H,1H3,(H,14,15,16,18)
InChIKeyWVVHJMZYJKUONH-UHFFFAOYSA-N
MW319.37 g/mol
LogP2.62
Rot. Bonds3

About N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-4-oxochromene-2-carboxamide

N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-4-oxochromene-2-carboxamide (PubChem CID 39835229) has the molecular formula C13H9N3O3S2 and a molecular weight of 319.37 g/mol. Its IUPAC name is N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-4-oxochromene-2-carboxamide
PubChem CID39835229
Molecular FormulaC13H9N3O3S2
Molecular Weight319.37 g/mol
Exact Mass319.01
IUPAC NameN-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-4-oxochromene-2-carboxamide
SMILESCSc1nsc(NC(=O)c2cc(=O)c3ccccc3o2)n1
InChIInChI=1S/C13H9N3O3S2/c1-20-13-15-12(21-16-13)14-11(18)10-6-8(17)7-4-2-3-5-9(7)19-10/h2-6H,1H3,(H,14,15,16,18)
InChIKeyWVVHJMZYJKUONH-UHFFFAOYSA-N
XLogP2.62
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-chloro-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-4-oxochromene-2-carboxamide
CID 39835237
N-(4-fluoro-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide
CID 7193218
N-benzo[e][1,3]benzothiazol-2-yl-4-oxochromene-2-carboxamide
CID 3638256
N-(4,6-dimethyl-2-pyridinyl)-4-oxochromene-2-carboxamide
CID 22105775
N-(3,5-dimethylphenyl)-4-oxochromene-2-carboxamide
CID 3536636
N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-oxochromene-2-carboxamide
CID 78778902
N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-7,8-dimethyl-4-oxochromene-2-carboxamide
CID 39835207
N-(4-methoxy-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide
CID 3477736
N-(3-chloropyrazin-2-yl)-4-oxochromene-2-carboxamide
CID 102989525
N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-4-oxochromene-2-carboxamide
CID 4072632
3-fluoro-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)benzamide
CID 894653
N-(5-fluoro-2-methylphenyl)-4-oxochromene-2-carboxamide
CID 9097785

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-4-oxochromene-2-carboxamide?
The IUPAC name of N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-4-oxochromene-2-carboxamide (CID 39835229) is N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-4-oxochromene-2-carboxamide?
The canonical SMILES for N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-4-oxochromene-2-carboxamide is CSc1nsc(NC(=O)c2cc(=O)c3ccccc3o2)n1.
What is the InChIKey of N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-4-oxochromene-2-carboxamide?
The InChIKey is WVVHJMZYJKUONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O3S2/c1-20-13-15-12(21-16-13)14-11(18)10-6-8(17)7-4-2-3-5-9(7)19-10/h2-6H,1H3,(H,14,15,16,18).
What are the key properties of N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-4-oxochromene-2-carboxamide?
N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-4-oxochromene-2-carboxamide has a molecular weight of 319.37 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-4-oxochromene-2-carboxamide is sourced from PubChem (CID 39835229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).