(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

C20H21NO6S — CID 8528421

IUPAC(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1COC(=O)[C@H]1CS[C@]2(C)CCC(=O)N12
InChIInChI=1S/C20H21NO6S/c1-3-25-19(24)17-13(12-6-4-5-7-15(12)27-17)10-26-18(23)14-11-28-20(2)9-8-16(22)21(14)20/h4-7,14H,3,8-11H2,1-2H3/t14-,20-/m1/s1
InChIKeyZDTNDMCEEBQJPS-JLTOFOAXSA-N
MW403.46 g/mol
LogP3.11
Rot. Bonds5

About (2-ethoxycarbonyl-1-benzofuran-3-yl)methyl (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 8528421) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is (2-ethoxycarbonyl-1-benzofuran-3-yl)methyl (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Name(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID8528421
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Name(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1COC(=O)[C@H]1CS[C@]2(C)CCC(=O)N12
InChIInChI=1S/C20H21NO6S/c1-3-25-19(24)17-13(12-6-4-5-7-15(12)27-17)10-26-18(23)14-11-28-20(2)9-8-16(22)21(14)20/h4-7,14H,3,8-11H2,1-2H3/t14-,20-/m1/s1
InChIKeyZDTNDMCEEBQJPS-JLTOFOAXSA-N
XLogP3.11
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(5-bromo-2-ethoxycarbonyl-1-benzofuran-3-yl)methyl (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 41153537
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822536
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 4856942
[(4S)-5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 129421668
(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate
CID 55640917
(5-phenyl-1,3-oxazol-2-yl)methyl (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822941
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823316
(7,8-dimethyl-2-oxochromen-4-yl)methyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 2578490
(2-benzamido-2-oxoethyl) (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822801
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 8581114
(2-amino-2-oxoethyl) (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823013
(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 30123421

Frequently Asked Questions

What is the IUPAC name of (2-ethoxycarbonyl-1-benzofuran-3-yl)methyl (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of (2-ethoxycarbonyl-1-benzofuran-3-yl)methyl (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 8528421) is (2-ethoxycarbonyl-1-benzofuran-3-yl)methyl (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.
What is the SMILES notation for (2-ethoxycarbonyl-1-benzofuran-3-yl)methyl (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for (2-ethoxycarbonyl-1-benzofuran-3-yl)methyl (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is CCOC(=O)c1oc2ccccc2c1COC(=O)[C@H]1CS[C@]2(C)CCC(=O)N12.
What is the InChIKey of (2-ethoxycarbonyl-1-benzofuran-3-yl)methyl (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is ZDTNDMCEEBQJPS-JLTOFOAXSA-N. The full InChI is InChI=1S/C20H21NO6S/c1-3-25-19(24)17-13(12-6-4-5-7-15(12)27-17)10-26-18(23)14-11-28-20(2)9-8-16(22)21(14)20/h4-7,14H,3,8-11H2,1-2H3/t14-,20-/m1/s1.
What are the key properties of (2-ethoxycarbonyl-1-benzofuran-3-yl)methyl (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 403.46 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxycarbonyl-1-benzofuran-3-yl)methyl (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 8528421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).