(7-hydroxy-2-oxochromen-4-yl)methyl 4-ethylthiadiazole-5-carboxylate

C15H12N2O5S — CID 8535591

IUPAC(7-hydroxy-2-oxochromen-4-yl)methyl 4-ethylthiadiazole-5-carboxylate
SMILESCCc1nnsc1C(=O)OCc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C15H12N2O5S/c1-2-11-14(23-17-16-11)15(20)21-7-8-5-13(19)22-12-6-9(18)3-4-10(8)12/h3-6,18H,2,7H2,1H3
InChIKeySAQSBHMQQDZBKO-UHFFFAOYSA-N
MW332.34 g/mol
LogP2.27
Rot. Bonds4

About (7-hydroxy-2-oxochromen-4-yl)methyl 4-ethylthiadiazole-5-carboxylate

(7-hydroxy-2-oxochromen-4-yl)methyl 4-ethylthiadiazole-5-carboxylate (PubChem CID 8535591) has the molecular formula C15H12N2O5S and a molecular weight of 332.34 g/mol. Its IUPAC name is (7-hydroxy-2-oxochromen-4-yl)methyl 4-ethylthiadiazole-5-carboxylate.

Molecular Properties

Compound Name(7-hydroxy-2-oxochromen-4-yl)methyl 4-ethylthiadiazole-5-carboxylate
PubChem CID8535591
Molecular FormulaC15H12N2O5S
Molecular Weight332.34 g/mol
Exact Mass332.05
IUPAC Name(7-hydroxy-2-oxochromen-4-yl)methyl 4-ethylthiadiazole-5-carboxylate
SMILESCCc1nnsc1C(=O)OCc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C15H12N2O5S/c1-2-11-14(23-17-16-11)15(20)21-7-8-5-13(19)22-12-6-9(18)3-4-10(8)12/h3-6,18H,2,7H2,1H3
InChIKeySAQSBHMQQDZBKO-UHFFFAOYSA-N
XLogP2.27
TPSA102.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(7-hydroxy-2-oxochromen-4-yl)methyl thiophene-3-carboxylate
CID 30402357
(7-hydroxy-2-oxochromen-4-yl)methyl thiophene-2-carboxylate
CID 8631408
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8513438
(7-hydroxy-2-oxochromen-4-yl)methyl (E)-pent-2-enoate
CID 8673363
(7-hydroxy-2-oxochromen-4-yl)methyl 5-methylpyrazine-2-carboxylate
CID 7950062
methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate
CID 5395514
(7-hydroxy-2-oxochromen-4-yl)methyl 5-bromo-2-chlorobenzoate
CID 139011407
(7-hydroxy-2-oxochromen-4-yl)methyl 4-(propan-2-yloxymethyl)benzoate
CID 8985800
(7-hydroxy-2-oxochromen-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 9291512
(7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-amino-3-[[(2R)-2-amino-3-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-3-oxopropyl]disulfanyl]propanoate
CID 42605597
7-hydroxy-4-octylchromen-2-one
CID 139771377
(7-ethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate
CID 8014134

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl 4-ethylthiadiazole-5-carboxylate?
The IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl 4-ethylthiadiazole-5-carboxylate (CID 8535591) is (7-hydroxy-2-oxochromen-4-yl)methyl 4-ethylthiadiazole-5-carboxylate.
What is the SMILES notation for (7-hydroxy-2-oxochromen-4-yl)methyl 4-ethylthiadiazole-5-carboxylate?
The canonical SMILES for (7-hydroxy-2-oxochromen-4-yl)methyl 4-ethylthiadiazole-5-carboxylate is CCc1nnsc1C(=O)OCc1cc(=O)oc2cc(O)ccc12.
What is the InChIKey of (7-hydroxy-2-oxochromen-4-yl)methyl 4-ethylthiadiazole-5-carboxylate?
The InChIKey is SAQSBHMQQDZBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O5S/c1-2-11-14(23-17-16-11)15(20)21-7-8-5-13(19)22-12-6-9(18)3-4-10(8)12/h3-6,18H,2,7H2,1H3.
What are the key properties of (7-hydroxy-2-oxochromen-4-yl)methyl 4-ethylthiadiazole-5-carboxylate?
(7-hydroxy-2-oxochromen-4-yl)methyl 4-ethylthiadiazole-5-carboxylate has a molecular weight of 332.34 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-2-oxochromen-4-yl)methyl 4-ethylthiadiazole-5-carboxylate is sourced from PubChem (CID 8535591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).