[2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

C18H22N2O6S — CID 7823122

IUPAC[2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)[C@@H]2CS[C@]3(C)CCC(=O)N23)c1
InChIInChI=1S/C18H22N2O6S/c1-18-7-6-16(22)20(18)13(10-27-18)17(23)26-9-15(21)19-12-8-11(24-2)4-5-14(12)25-3/h4-5,8,13H,6-7,9-10H2,1-3H3,(H,19,21)/t13-,18+/m0/s1
InChIKeyYMHFFHFDRJPZOG-SCLBCKFNSA-N
MW394.45 g/mol
LogP1.64
Rot. Bonds6

About [2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

[2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 7823122) has the molecular formula C18H22N2O6S and a molecular weight of 394.45 g/mol. Its IUPAC name is [2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID7823122
Molecular FormulaC18H22N2O6S
Molecular Weight394.45 g/mol
Exact Mass394.12
IUPAC Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)[C@@H]2CS[C@]3(C)CCC(=O)N23)c1
InChIInChI=1S/C18H22N2O6S/c1-18-7-6-16(22)20(18)13(10-27-18)17(23)26-9-15(21)19-12-8-11(24-2)4-5-14(12)25-3/h4-5,8,13H,6-7,9-10H2,1-3H3,(H,19,21)/t13-,18+/m0/s1
InChIKeyYMHFFHFDRJPZOG-SCLBCKFNSA-N
XLogP1.64
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate with MolForge

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Related Compounds

[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823113
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 8581181
[2-(4-methoxyanilino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823179
[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 4015955
[2-(2,5-dichloroanilino)-2-oxoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823185
[2-(2,4-difluoroanilino)-2-oxoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823177
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822411
[2-(3-acetamidoanilino)-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822406
[2-(2,6-dimethylanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823116
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822386
[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-(5-chloro-2-cyanoanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823154

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 7823122) is [2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R,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-(2,5-dimethoxyanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for [2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is COc1ccc(OC)c(NC(=O)COC(=O)[C@@H]2CS[C@]3(C)CCC(=O)N23)c1.
What is the InChIKey of [2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is YMHFFHFDRJPZOG-SCLBCKFNSA-N. The full InChI is InChI=1S/C18H22N2O6S/c1-18-7-6-16(22)20(18)13(10-27-18)17(23)26-9-15(21)19-12-8-11(24-2)4-5-14(12)25-3/h4-5,8,13H,6-7,9-10H2,1-3H3,(H,19,21)/t13-,18+/m0/s1.
What are the key properties of [2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
[2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 394.45 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 7823122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).