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

C17H20N2O4S — CID 100614354

IUPAC[4-(ethylcarbamoyl)phenyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCCNC(=O)c1ccc(OC(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)cc1
InChIInChI=1S/C17H20N2O4S/c1-3-18-15(21)11-4-6-12(7-5-11)23-16(22)13-10-24-17(2)9-8-14(20)19(13)17/h4-7,13H,3,8-10H2,1-2H3,(H,18,21)/t13-,17+/m1/s1
InChIKeyMONJJVWQJDQYOA-DYVFJYSZSA-N
MW348.42 g/mol
LogP1.80
Rot. Bonds4

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

[4-(ethylcarbamoyl)phenyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 100614354) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is [4-(ethylcarbamoyl)phenyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Name[4-(ethylcarbamoyl)phenyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID100614354
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name[4-(ethylcarbamoyl)phenyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCCNC(=O)c1ccc(OC(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)cc1
InChIInChI=1S/C17H20N2O4S/c1-3-18-15(21)11-4-6-12(7-5-11)23-16(22)13-10-24-17(2)9-8-14(20)19(13)17/h4-7,13H,3,8-10H2,1-2H3,(H,18,21)/t13-,17+/m1/s1
InChIKeyMONJJVWQJDQYOA-DYVFJYSZSA-N
XLogP1.80
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(ethylcarbamoyl)phenyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of [4-(ethylcarbamoyl)phenyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 100614354) is [4-(ethylcarbamoyl)phenyl] (3S,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-(ethylcarbamoyl)phenyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for [4-(ethylcarbamoyl)phenyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is CCNC(=O)c1ccc(OC(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)cc1.
What is the InChIKey of [4-(ethylcarbamoyl)phenyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is MONJJVWQJDQYOA-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-3-18-15(21)11-4-6-12(7-5-11)23-16(22)13-10-24-17(2)9-8-14(20)19(13)17/h4-7,13H,3,8-10H2,1-2H3,(H,18,21)/t13-,17+/m1/s1.
What are the key properties of [4-(ethylcarbamoyl)phenyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
[4-(ethylcarbamoyl)phenyl] (3S,7aS)-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 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(ethylcarbamoyl)phenyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 100614354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).