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

C17H19NO5S — CID 7823022

IUPAC(4-methoxycarbonylphenyl)methyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)cc1
InChIInChI=1S/C17H19NO5S/c1-17-8-7-14(19)18(17)13(10-24-17)16(21)23-9-11-3-5-12(6-4-11)15(20)22-2/h3-6,13H,7-10H2,1-2H3/t13-,17-/m0/s1
InChIKeyFFSFXGVJOIKFQZ-GUYCJALGSA-N
MW349.41 g/mol
LogP1.97
Rot. Bonds4

About (4-methoxycarbonylphenyl)methyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

(4-methoxycarbonylphenyl)methyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 7823022) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl)methyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl)methyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID7823022
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Name(4-methoxycarbonylphenyl)methyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)cc1
InChIInChI=1S/C17H19NO5S/c1-17-8-7-14(19)18(17)13(10-24-17)16(21)23-9-11-3-5-12(6-4-11)15(20)22-2/h3-6,13H,7-10H2,1-2H3/t13-,17-/m0/s1
InChIKeyFFSFXGVJOIKFQZ-GUYCJALGSA-N
XLogP1.97
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-methylphenyl)methyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822528
(4-fluorophenyl)methyl 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 78763649
(4-methylsulfanylphenyl)methyl (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823496
(3-fluoro-4-methoxyphenyl)methyl (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822793
(2,6-dichlorophenyl)methyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823043
(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-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822588
[2-(4-acetylanilino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823362
[2-(3,4-dimethylphenyl)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 9476309
(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-(4-chlorophenyl)ethylamino]-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822497
[2-oxo-2-(2-phenylethylamino)ethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823342

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl)methyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl)methyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 7823022) is (4-methoxycarbonylphenyl)methyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl)methyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl)methyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is COC(=O)c1ccc(COC(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl)methyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is FFSFXGVJOIKFQZ-GUYCJALGSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-17-8-7-14(19)18(17)13(10-24-17)16(21)23-9-11-3-5-12(6-4-11)15(20)22-2/h3-6,13H,7-10H2,1-2H3/t13-,17-/m0/s1.
What are the key properties of (4-methoxycarbonylphenyl)methyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
(4-methoxycarbonylphenyl)methyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 349.41 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl)methyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 7823022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).