[2-(methylcarbamoylamino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate

C15H15N3O5S — CID 2642767

IUPAC[2-(methylcarbamoylamino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
SMILESCNC(=O)NC(=O)COC(=O)[C@@]12CCC(=O)N1c1ccccc1S2
InChIInChI=1S/C15H15N3O5S/c1-16-14(22)17-11(19)8-23-13(21)15-7-6-12(20)18(15)9-4-2-3-5-10(9)24-15/h2-5H,6-8H2,1H3,(H2,16,17,19,22)/t15-/m0/s1
InChIKeyKZFVHJPLJWGKHF-HNNXBMFYSA-N
MW349.37 g/mol
LogP0.61
Rot. Bonds3

About [2-(methylcarbamoylamino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate

[2-(methylcarbamoylamino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (PubChem CID 2642767) has the molecular formula C15H15N3O5S and a molecular weight of 349.37 g/mol. Its IUPAC name is [2-(methylcarbamoylamino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.

Molecular Properties

Compound Name[2-(methylcarbamoylamino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
PubChem CID2642767
Molecular FormulaC15H15N3O5S
Molecular Weight349.37 g/mol
Exact Mass349.07
IUPAC Name[2-(methylcarbamoylamino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
SMILESCNC(=O)NC(=O)COC(=O)[C@@]12CCC(=O)N1c1ccccc1S2
InChIInChI=1S/C15H15N3O5S/c1-16-14(22)17-11(19)8-23-13(21)15-7-6-12(20)18(15)9-4-2-3-5-10(9)24-15/h2-5H,6-8H2,1H3,(H2,16,17,19,22)/t15-/m0/s1
InChIKeyKZFVHJPLJWGKHF-HNNXBMFYSA-N
XLogP0.61
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,6-diethylanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2687262
[2-(4-hydroxyanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 27911015
[2-(4-bromoanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2684752
[2-(2,4-dimethoxyanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2686366
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2706456
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2706457
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2687275
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2684757
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 42900301
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 41179808
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 5191667
[2-(1H-indol-3-yl)-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 4828971

Frequently Asked Questions

What is the IUPAC name of [2-(methylcarbamoylamino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The IUPAC name of [2-(methylcarbamoylamino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (CID 2642767) is [2-(methylcarbamoylamino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.
What is the SMILES notation for [2-(methylcarbamoylamino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The canonical SMILES for [2-(methylcarbamoylamino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is CNC(=O)NC(=O)COC(=O)[C@@]12CCC(=O)N1c1ccccc1S2.
What is the InChIKey of [2-(methylcarbamoylamino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The InChIKey is KZFVHJPLJWGKHF-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H15N3O5S/c1-16-14(22)17-11(19)8-23-13(21)15-7-6-12(20)18(15)9-4-2-3-5-10(9)24-15/h2-5H,6-8H2,1H3,(H2,16,17,19,22)/t15-/m0/s1.
What are the key properties of [2-(methylcarbamoylamino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
[2-(methylcarbamoylamino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate has a molecular weight of 349.37 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylcarbamoylamino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is sourced from PubChem (CID 2642767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).