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

C14H19N3O5S — CID 7822319

IUPAC[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESC[C@]12CCC(=O)N1[C@H](C(=O)OCC(=O)NC(=O)NC1CC1)CS2
InChIInChI=1S/C14H19N3O5S/c1-14-5-4-11(19)17(14)9(7-23-14)12(20)22-6-10(18)16-13(21)15-8-2-3-8/h8-9H,2-7H2,1H3,(H2,15,16,18,21)/t9-,14-/m0/s1
InChIKeyKZRAXINBBCXAHO-XPTSAGLGSA-N
MW341.39 g/mol
LogP-0.03
Rot. Bonds4

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

[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 7822319) has the molecular formula C14H19N3O5S and a molecular weight of 341.39 g/mol. Its IUPAC name is [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Name[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID7822319
Molecular FormulaC14H19N3O5S
Molecular Weight341.39 g/mol
Exact Mass341.10
IUPAC Name[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESC[C@]12CCC(=O)N1[C@H](C(=O)OCC(=O)NC(=O)NC1CC1)CS2
InChIInChI=1S/C14H19N3O5S/c1-14-5-4-11(19)17(14)9(7-23-14)12(20)22-6-10(18)16-13(21)15-8-2-3-8/h8-9H,2-7H2,1H3,(H2,15,16,18,21)/t9-,14-/m0/s1
InChIKeyKZRAXINBBCXAHO-XPTSAGLGSA-N
XLogP-0.03
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 7822319) is [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.
What is the SMILES notation for [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is C[C@]12CCC(=O)N1[C@H](C(=O)OCC(=O)NC(=O)NC1CC1)CS2.
What is the InChIKey of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is KZRAXINBBCXAHO-XPTSAGLGSA-N. The full InChI is InChI=1S/C14H19N3O5S/c1-14-5-4-11(19)17(14)9(7-23-14)12(20)22-6-10(18)16-13(21)15-8-2-3-8/h8-9H,2-7H2,1H3,(H2,15,16,18,21)/t9-,14-/m0/s1.
What are the key properties of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 341.39 g/mol, XLogP of -0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 7822319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).