(5-methoxycarbonylfuran-2-yl)methyl (3R,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

C20H19NO6S — CID 7979137

IUPAC(5-methoxycarbonylfuran-2-yl)methyl (3R,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)[C@@H]2CS[C@]3(c4ccccc4)CCC(=O)N23)o1
InChIInChI=1S/C20H19NO6S/c1-25-19(24)16-8-7-14(27-16)11-26-18(23)15-12-28-20(10-9-17(22)21(15)20)13-5-3-2-4-6-13/h2-8,15H,9-12H2,1H3/t15-,20-/m0/s1
InChIKeyDSPUJWJHFPTXOV-YWZLYKJASA-N
MW401.44 g/mol
LogP2.70
Rot. Bonds5

About (5-methoxycarbonylfuran-2-yl)methyl (3R,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

(5-methoxycarbonylfuran-2-yl)methyl (3R,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 7979137) has the molecular formula C20H19NO6S and a molecular weight of 401.44 g/mol. Its IUPAC name is (5-methoxycarbonylfuran-2-yl)methyl (3R,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Name(5-methoxycarbonylfuran-2-yl)methyl (3R,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID7979137
Molecular FormulaC20H19NO6S
Molecular Weight401.44 g/mol
Exact Mass401.09
IUPAC Name(5-methoxycarbonylfuran-2-yl)methyl (3R,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)[C@@H]2CS[C@]3(c4ccccc4)CCC(=O)N23)o1
InChIInChI=1S/C20H19NO6S/c1-25-19(24)16-8-7-14(27-16)11-26-18(23)15-12-28-20(10-9-17(22)21(15)20)13-5-3-2-4-6-13/h2-8,15H,9-12H2,1H3/t15-,20-/m0/s1
InChIKeyDSPUJWJHFPTXOV-YWZLYKJASA-N
XLogP2.70
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-methoxycarbonylfuran-2-yl)methyl (3R,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of (5-methoxycarbonylfuran-2-yl)methyl (3R,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 7979137) is (5-methoxycarbonylfuran-2-yl)methyl (3R,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.
What is the SMILES notation for (5-methoxycarbonylfuran-2-yl)methyl (3R,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for (5-methoxycarbonylfuran-2-yl)methyl (3R,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is COC(=O)c1ccc(COC(=O)[C@@H]2CS[C@]3(c4ccccc4)CCC(=O)N23)o1.
What is the InChIKey of (5-methoxycarbonylfuran-2-yl)methyl (3R,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is DSPUJWJHFPTXOV-YWZLYKJASA-N. The full InChI is InChI=1S/C20H19NO6S/c1-25-19(24)16-8-7-14(27-16)11-26-18(23)15-12-28-20(10-9-17(22)21(15)20)13-5-3-2-4-6-13/h2-8,15H,9-12H2,1H3/t15-,20-/m0/s1.
What are the key properties of (5-methoxycarbonylfuran-2-yl)methyl (3R,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
(5-methoxycarbonylfuran-2-yl)methyl (3R,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 401.44 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxycarbonylfuran-2-yl)methyl (3R,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 7979137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).