ethyl (2S,3R)-3-[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate

C20H20N2O5S — CID 96544468

About ethyl (2S,3R)-3-[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate

ethyl (2S,3R)-3-[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate (PubChem CID 96544468) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is ethyl (2S,3R)-3-[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S,3R)-3-[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
• PubChem CID: 96544468
• Molecular Formula: C20H20N2O5S
• Molecular Weight: 400.46 g/mol
• Exact Mass: 400.11
• IUPAC Name: ethyl (2S,3R)-3-[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
• SMILES: CCOC(=O)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@H]1c1sc(N(C)C)nc1C
• InChI: InChI=1S/C20H20N2O5S/c1-5-25-19(24)16-13(17-10(2)21-20(28-17)22(3)4)14-15(27-16)11-8-6-7-9-12(11)26-18(14)23/h6-9,13,16H,5H2,1-4H3/t13-,16+/m1/s1
• InChIKey: DZKUOXUUBOVHFI-CJNGLKHVSA-N
• XLogP: 3.08
• TPSA: 81.87 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.46
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?

The IUPAC name of ethyl (2S,3R)-3-[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate (CID 96544468) is ethyl (2S,3R)-3-[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate.

What is the SMILES notation for ethyl (2S,3R)-3-[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?

The canonical SMILES for ethyl (2S,3R)-3-[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate is CCOC(=O)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@H]1c1sc(N(C)C)nc1C.

What is the InChIKey of ethyl (2S,3R)-3-[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?

The InChIKey is DZKUOXUUBOVHFI-CJNGLKHVSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-5-25-19(24)16-13(17-10(2)21-20(28-17)22(3)4)14-15(27-16)11-8-6-7-9-12(11)26-18(14)23/h6-9,13,16H,5H2,1-4H3/t13-,16+/m1/s1.

What are the key properties of ethyl (2S,3R)-3-[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?

ethyl (2S,3R)-3-[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate has a molecular weight of 400.46 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,3R)-3-[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate is sourced from PubChem (CID 96544468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).