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

C19H21N3O5S — CID 7978828

IUPAC[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (3R,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESO=C(COC(=O)[C@@H]1CS[C@@]2(c3ccccc3)CCC(=O)N12)NC(=O)NC1CC1
InChIInChI=1S/C19H21N3O5S/c23-15(21-18(26)20-13-6-7-13)10-27-17(25)14-11-28-19(9-8-16(24)22(14)19)12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H2,20,21,23,26)/t14-,19+/m0/s1
InChIKeyKCLTWMHPEXDTOB-IFXJQAMLSA-N
MW403.46 g/mol
LogP1.11
Rot. Bonds5

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

[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (3R,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 7978828) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (3R,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Name[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (3R,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID7978828
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (3R,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESO=C(COC(=O)[C@@H]1CS[C@@]2(c3ccccc3)CCC(=O)N12)NC(=O)NC1CC1
InChIInChI=1S/C19H21N3O5S/c23-15(21-18(26)20-13-6-7-13)10-27-17(25)14-11-28-19(9-8-16(24)22(14)19)12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H2,20,21,23,26)/t14-,19+/m0/s1
InChIKeyKCLTWMHPEXDTOB-IFXJQAMLSA-N
XLogP1.11
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[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
2-oxopropyl (3R,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7979334
[2-oxo-2-(propylamino)ethyl] (3S,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7979065
[2-(2-methoxyethylamino)-2-oxoethyl] (3R,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7979015
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (3S,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7978869
[2-(dimethylamino)-2-oxoethyl] (3S,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7978944
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822759
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (3R,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7979561
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822680
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7978865
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (3S,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 2484780
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (3R,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 51671511

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (3R,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (3R,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 7978828) is [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (3R,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.
What is the SMILES notation for [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (3R,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (3R,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is O=C(COC(=O)[C@@H]1CS[C@@]2(c3ccccc3)CCC(=O)N12)NC(=O)NC1CC1.
What is the InChIKey of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (3R,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is KCLTWMHPEXDTOB-IFXJQAMLSA-N. The full InChI is InChI=1S/C19H21N3O5S/c23-15(21-18(26)20-13-6-7-13)10-27-17(25)14-11-28-19(9-8-16(24)22(14)19)12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H2,20,21,23,26)/t14-,19+/m0/s1.
What are the key properties of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (3R,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (3R,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 403.46 g/mol, XLogP of 1.11, 5 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,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 7978828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).