[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

C19H23N3O5S — CID 7978921

IUPAC[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCC(C)NC(=O)NC(=O)COC(=O)[C@H]1CS[C@]2(c3ccccc3)CCC(=O)N12
InChIInChI=1S/C19H23N3O5S/c1-12(2)20-18(26)21-15(23)10-27-17(25)14-11-28-19(9-8-16(24)22(14)19)13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H2,20,21,23,26)/t14-,19+/m1/s1
InChIKeyAMCRVLSTBOOOPJ-KUHUBIRLSA-N
MW405.48 g/mol
LogP1.35
Rot. Bonds5

About [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 7978921) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID7978921
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCC(C)NC(=O)NC(=O)COC(=O)[C@H]1CS[C@]2(c3ccccc3)CCC(=O)N12
InChIInChI=1S/C19H23N3O5S/c1-12(2)20-18(26)21-15(23)10-27-17(25)14-11-28-19(9-8-16(24)22(14)19)13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H2,20,21,23,26)/t14-,19+/m1/s1
InChIKeyAMCRVLSTBOOOPJ-KUHUBIRLSA-N
XLogP1.35
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 7978921) is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is CC(C)NC(=O)NC(=O)COC(=O)[C@H]1CS[C@]2(c3ccccc3)CCC(=O)N12.
What is the InChIKey of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is AMCRVLSTBOOOPJ-KUHUBIRLSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-12(2)20-18(26)21-15(23)10-27-17(25)14-11-28-19(9-8-16(24)22(14)19)13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H2,20,21,23,26)/t14-,19+/m1/s1.
What are the key properties of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 405.48 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 7978921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).