(3-oxobenzo[f]chromen-1-yl)methyl 4-ethylthiadiazole-5-carboxylate

C19H14N2O4S — CID 8535524

IUPAC(3-oxobenzo[f]chromen-1-yl)methyl 4-ethylthiadiazole-5-carboxylate
SMILESCCc1nnsc1C(=O)OCc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C19H14N2O4S/c1-2-14-18(26-21-20-14)19(23)24-10-12-9-16(22)25-15-8-7-11-5-3-4-6-13(11)17(12)15/h3-9H,2,10H2,1H3
InChIKeyPSBQREKIYKRNBR-UHFFFAOYSA-N
MW366.40 g/mol
LogP3.72
Rot. Bonds4

About (3-oxobenzo[f]chromen-1-yl)methyl 4-ethylthiadiazole-5-carboxylate

(3-oxobenzo[f]chromen-1-yl)methyl 4-ethylthiadiazole-5-carboxylate (PubChem CID 8535524) has the molecular formula C19H14N2O4S and a molecular weight of 366.40 g/mol. Its IUPAC name is (3-oxobenzo[f]chromen-1-yl)methyl 4-ethylthiadiazole-5-carboxylate.

Molecular Properties

Compound Name(3-oxobenzo[f]chromen-1-yl)methyl 4-ethylthiadiazole-5-carboxylate
PubChem CID8535524
Molecular FormulaC19H14N2O4S
Molecular Weight366.40 g/mol
Exact Mass366.07
IUPAC Name(3-oxobenzo[f]chromen-1-yl)methyl 4-ethylthiadiazole-5-carboxylate
SMILESCCc1nnsc1C(=O)OCc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C19H14N2O4S/c1-2-14-18(26-21-20-14)19(23)24-10-12-9-16(22)25-15-8-7-11-5-3-4-6-13(11)17(12)15/h3-9H,2,10H2,1H3
InChIKeyPSBQREKIYKRNBR-UHFFFAOYSA-N
XLogP3.72
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 4-ethylthiadiazole-5-carboxylate?
The IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 4-ethylthiadiazole-5-carboxylate (CID 8535524) is (3-oxobenzo[f]chromen-1-yl)methyl 4-ethylthiadiazole-5-carboxylate.
What is the SMILES notation for (3-oxobenzo[f]chromen-1-yl)methyl 4-ethylthiadiazole-5-carboxylate?
The canonical SMILES for (3-oxobenzo[f]chromen-1-yl)methyl 4-ethylthiadiazole-5-carboxylate is CCc1nnsc1C(=O)OCc1cc(=O)oc2ccc3ccccc3c12.
What is the InChIKey of (3-oxobenzo[f]chromen-1-yl)methyl 4-ethylthiadiazole-5-carboxylate?
The InChIKey is PSBQREKIYKRNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O4S/c1-2-14-18(26-21-20-14)19(23)24-10-12-9-16(22)25-15-8-7-11-5-3-4-6-13(11)17(12)15/h3-9H,2,10H2,1H3.
What are the key properties of (3-oxobenzo[f]chromen-1-yl)methyl 4-ethylthiadiazole-5-carboxylate?
(3-oxobenzo[f]chromen-1-yl)methyl 4-ethylthiadiazole-5-carboxylate has a molecular weight of 366.40 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxobenzo[f]chromen-1-yl)methyl 4-ethylthiadiazole-5-carboxylate is sourced from PubChem (CID 8535524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).