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

C13H19N3O5S — CID 2545442

IUPAC[2-(ethylcarbamoylamino)-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCCNC(=O)NC(=O)COC(=O)[C@H]1CS[C@]2(C)CCC(=O)N12
InChIInChI=1S/C13H19N3O5S/c1-3-14-12(20)15-9(17)6-21-11(19)8-7-22-13(2)5-4-10(18)16(8)13/h8H,3-7H2,1-2H3,(H2,14,15,17,20)/t8-,13-/m1/s1
InChIKeyIXGYEAFNPJMBRN-AMIZOPFISA-N
MW329.38 g/mol
LogP-0.17
Rot. Bonds4

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

[2-(ethylcarbamoylamino)-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 2545442) has the molecular formula C13H19N3O5S and a molecular weight of 329.38 g/mol. Its IUPAC name is [2-(ethylcarbamoylamino)-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-(ethylcarbamoylamino)-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID2545442
Molecular FormulaC13H19N3O5S
Molecular Weight329.38 g/mol
Exact Mass329.10
IUPAC Name[2-(ethylcarbamoylamino)-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCCNC(=O)NC(=O)COC(=O)[C@H]1CS[C@]2(C)CCC(=O)N12
InChIInChI=1S/C13H19N3O5S/c1-3-14-12(20)15-9(17)6-21-11(19)8-7-22-13(2)5-4-10(18)16(8)13/h8H,3-7H2,1-2H3,(H2,14,15,17,20)/t8-,13-/m1/s1
InChIKeyIXGYEAFNPJMBRN-AMIZOPFISA-N
XLogP-0.17
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(ethylcarbamoylamino)-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-(ethylcarbamoylamino)-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 2545442) is [2-(ethylcarbamoylamino)-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-(ethylcarbamoylamino)-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-(ethylcarbamoylamino)-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is CCNC(=O)NC(=O)COC(=O)[C@H]1CS[C@]2(C)CCC(=O)N12.
What is the InChIKey of [2-(ethylcarbamoylamino)-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is IXGYEAFNPJMBRN-AMIZOPFISA-N. The full InChI is InChI=1S/C13H19N3O5S/c1-3-14-12(20)15-9(17)6-21-11(19)8-7-22-13(2)5-4-10(18)16(8)13/h8H,3-7H2,1-2H3,(H2,14,15,17,20)/t8-,13-/m1/s1.
What are the key properties of [2-(ethylcarbamoylamino)-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
[2-(ethylcarbamoylamino)-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 329.38 g/mol, XLogP of -0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethylcarbamoylamino)-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 2545442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).