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

C17H20N2O4S — CID 24687247

IUPAC[2-(N-methylanilino)-2-oxoethyl] 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCN(C(=O)COC(=O)C1CSC2(C)CCC(=O)N12)c1ccccc1
InChIInChI=1S/C17H20N2O4S/c1-17-9-8-14(20)19(17)13(11-24-17)16(22)23-10-15(21)18(2)12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3
InChIKeyYQVQJLWWULOXJQ-UHFFFAOYSA-N
MW348.42 g/mol
LogP1.65
Rot. Bonds4

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

[2-(N-methylanilino)-2-oxoethyl] 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 24687247) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is [2-(N-methylanilino)-2-oxoethyl] 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Name[2-(N-methylanilino)-2-oxoethyl] 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID24687247
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name[2-(N-methylanilino)-2-oxoethyl] 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCN(C(=O)COC(=O)C1CSC2(C)CCC(=O)N12)c1ccccc1
InChIInChI=1S/C17H20N2O4S/c1-17-9-8-14(20)19(17)13(11-24-17)16(22)23-10-15(21)18(2)12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3
InChIKeyYQVQJLWWULOXJQ-UHFFFAOYSA-N
XLogP1.65
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 24687247) is [2-(N-methylanilino)-2-oxoethyl] 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.
What is the SMILES notation for [2-(N-methylanilino)-2-oxoethyl] 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for [2-(N-methylanilino)-2-oxoethyl] 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is CN(C(=O)COC(=O)C1CSC2(C)CCC(=O)N12)c1ccccc1.
What is the InChIKey of [2-(N-methylanilino)-2-oxoethyl] 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is YQVQJLWWULOXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-17-9-8-14(20)19(17)13(11-24-17)16(22)23-10-15(21)18(2)12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3.
What are the key properties of [2-(N-methylanilino)-2-oxoethyl] 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
[2-(N-methylanilino)-2-oxoethyl] 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 348.42 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-methylanilino)-2-oxoethyl] 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 24687247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).