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

C14H11N3O3S — CID 650007

IUPACN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-oxochromene-3-carboxamide
SMILESCCc1nnc(NC(=O)c2cc3ccccc3oc2=O)s1
InChIInChI=1S/C14H11N3O3S/c1-2-11-16-17-14(21-11)15-12(18)9-7-8-5-3-4-6-10(8)20-13(9)19/h3-7H,2H2,1H3,(H,15,17,18)
InChIKeyZPURANXTDWMLLG-UHFFFAOYSA-N
MW301.33 g/mol
LogP2.46
Rot. Bonds3

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

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-oxochromene-3-carboxamide (PubChem CID 650007) has the molecular formula C14H11N3O3S and a molecular weight of 301.33 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-oxochromene-3-carboxamide
PubChem CID650007
Molecular FormulaC14H11N3O3S
Molecular Weight301.33 g/mol
Exact Mass301.05
IUPAC NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-oxochromene-3-carboxamide
SMILESCCc1nnc(NC(=O)c2cc3ccccc3oc2=O)s1
InChIInChI=1S/C14H11N3O3S/c1-2-11-16-17-14(21-11)15-12(18)9-7-8-5-3-4-6-10(8)20-13(9)19/h3-7H,2H2,1H3,(H,15,17,18)
InChIKeyZPURANXTDWMLLG-UHFFFAOYSA-N
XLogP2.46
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-oxochromene-3-carboxamide?
The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-oxochromene-3-carboxamide (CID 650007) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-oxochromene-3-carboxamide is CCc1nnc(NC(=O)c2cc3ccccc3oc2=O)s1.
What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-oxochromene-3-carboxamide?
The InChIKey is ZPURANXTDWMLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3S/c1-2-11-16-17-14(21-11)15-12(18)9-7-8-5-3-4-6-10(8)20-13(9)19/h3-7H,2H2,1H3,(H,15,17,18).
What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-oxochromene-3-carboxamide?
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-oxochromene-3-carboxamide has a molecular weight of 301.33 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 650007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).