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

C18H21N3O5S — CID 7822406

IUPAC[2-(3-acetamidoanilino)-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCC(=O)Nc1cccc(NC(=O)COC(=O)[C@H]2CS[C@]3(C)CCC(=O)N23)c1
InChIInChI=1S/C18H21N3O5S/c1-11(22)19-12-4-3-5-13(8-12)20-15(23)9-26-17(25)14-10-27-18(2)7-6-16(24)21(14)18/h3-5,8,14H,6-7,9-10H2,1-2H3,(H,19,22)(H,20,23)/t14-,18-/m1/s1
InChIKeyCFEOABPFXXPVHR-RDTXWAMCSA-N
MW391.45 g/mol
LogP1.58
Rot. Bonds5

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

[2-(3-acetamidoanilino)-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 7822406) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is [2-(3-acetamidoanilino)-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Name[2-(3-acetamidoanilino)-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID7822406
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name[2-(3-acetamidoanilino)-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCC(=O)Nc1cccc(NC(=O)COC(=O)[C@H]2CS[C@]3(C)CCC(=O)N23)c1
InChIInChI=1S/C18H21N3O5S/c1-11(22)19-12-4-3-5-13(8-12)20-15(23)9-26-17(25)14-10-27-18(2)7-6-16(24)21(14)18/h3-5,8,14H,6-7,9-10H2,1-2H3,(H,19,22)(H,20,23)/t14-,18-/m1/s1
InChIKeyCFEOABPFXXPVHR-RDTXWAMCSA-N
XLogP1.58
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-acetylanilino)-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823074
[2-(3-chloroanilino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823259
[2-(3-fluoroanilino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822396
[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-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-chloro-4-methylanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823148
[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-(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-(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-(dimethylamino)anilino]-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823172
[2-(4-nitroanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823461
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823487

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetamidoanilino)-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of [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) is [2-(3-acetamidoanilino)-2-oxoethyl] (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-(3-acetamidoanilino)-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for [2-(3-acetamidoanilino)-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is CC(=O)Nc1cccc(NC(=O)COC(=O)[C@H]2CS[C@]3(C)CCC(=O)N23)c1.
What is the InChIKey of [2-(3-acetamidoanilino)-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is CFEOABPFXXPVHR-RDTXWAMCSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-11(22)19-12-4-3-5-13(8-12)20-15(23)9-26-17(25)14-10-27-18(2)7-6-16(24)21(14)18/h3-5,8,14H,6-7,9-10H2,1-2H3,(H,19,22)(H,20,23)/t14-,18-/m1/s1.
What are the key properties of [2-(3-acetamidoanilino)-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
[2-(3-acetamidoanilino)-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 391.45 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetamidoanilino)-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 7822406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).