(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-oxochromene-3-carboxylate

C18H11NO5S — CID 8651518

IUPAC(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-oxochromene-3-carboxylate
SMILESO=C(OCc1cc(-c2cccs2)on1)c1cc2ccccc2oc1=O
InChIInChI=1S/C18H11NO5S/c20-17(13-8-11-4-1-2-5-14(11)23-18(13)21)22-10-12-9-15(24-19-12)16-6-3-7-25-16/h1-9H,10H2
InChIKeyBVZGVFJELHNHFK-UHFFFAOYSA-N
MW353.36 g/mol
LogP3.87
Rot. Bonds4

About (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-oxochromene-3-carboxylate

(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-oxochromene-3-carboxylate (PubChem CID 8651518) has the molecular formula C18H11NO5S and a molecular weight of 353.36 g/mol. Its IUPAC name is (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-oxochromene-3-carboxylate
PubChem CID8651518
Molecular FormulaC18H11NO5S
Molecular Weight353.36 g/mol
Exact Mass353.04
IUPAC Name(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-oxochromene-3-carboxylate
SMILESO=C(OCc1cc(-c2cccs2)on1)c1cc2ccccc2oc1=O
InChIInChI=1S/C18H11NO5S/c20-17(13-8-11-4-1-2-5-14(11)23-18(13)21)22-10-12-9-15(24-19-12)16-6-3-7-25-16/h1-9H,10H2
InChIKeyBVZGVFJELHNHFK-UHFFFAOYSA-N
XLogP3.87
TPSA82.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-oxochromene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-oxochromene-3-carboxylate?
The IUPAC name of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-oxochromene-3-carboxylate (CID 8651518) is (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-oxochromene-3-carboxylate.
What is the SMILES notation for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-oxochromene-3-carboxylate?
The canonical SMILES for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-oxochromene-3-carboxylate is O=C(OCc1cc(-c2cccs2)on1)c1cc2ccccc2oc1=O.
What is the InChIKey of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-oxochromene-3-carboxylate?
The InChIKey is BVZGVFJELHNHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NO5S/c20-17(13-8-11-4-1-2-5-14(11)23-18(13)21)22-10-12-9-15(24-19-12)16-6-3-7-25-16/h1-9H,10H2.
What are the key properties of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-oxochromene-3-carboxylate?
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-oxochromene-3-carboxylate has a molecular weight of 353.36 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-oxochromene-3-carboxylate is sourced from PubChem (CID 8651518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).