[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate

C14H13N3O4S — CID 4669483

IUPAC[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate
SMILESO=C(COC(=O)C1CCC(=O)N1)Nc1nc2ccccc2s1
InChIInChI=1S/C14H13N3O4S/c18-11-6-5-9(15-11)13(20)21-7-12(19)17-14-16-8-3-1-2-4-10(8)22-14/h1-4,9H,5-7H2,(H,15,18)(H,16,17,19)
InChIKeyLCGUKIVSUKENRI-UHFFFAOYSA-N
MW319.34 g/mol
LogP1.06
Rot. Bonds4

About [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate

[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate (PubChem CID 4669483) has the molecular formula C14H13N3O4S and a molecular weight of 319.34 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate
PubChem CID4669483
Molecular FormulaC14H13N3O4S
Molecular Weight319.34 g/mol
Exact Mass319.06
IUPAC Name[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate
SMILESO=C(COC(=O)C1CCC(=O)N1)Nc1nc2ccccc2s1
InChIInChI=1S/C14H13N3O4S/c18-11-6-5-9(15-11)13(20)21-7-12(19)17-14-16-8-3-1-2-4-10(8)22-14/h1-4,9H,5-7H2,(H,15,18)(H,16,17,19)
InChIKeyLCGUKIVSUKENRI-UHFFFAOYSA-N
XLogP1.06
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18556457
[2-(2-bromoanilino)-2-oxoethyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 2412660
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2360510
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2097657
ethyl 3-(1,3-benzothiazol-2-ylamino)-3-oxopropanoate
CID 790147
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-thiophen-2-ylacetate
CID 2381090
N-(1,3-benzothiazol-2-yl)-2-cyclohexylacetamide
CID 806702
3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide
CID 43120469
1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide
CID 171722456
3-amino-N-(1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 24699724
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] (2R)-5-oxopyrrolidine-2-carboxylate
CID 7811577
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] cyclohexanecarboxylate
CID 23790802

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate?
The IUPAC name of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate (CID 4669483) is [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate is O=C(COC(=O)C1CCC(=O)N1)Nc1nc2ccccc2s1.
What is the InChIKey of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate?
The InChIKey is LCGUKIVSUKENRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4S/c18-11-6-5-9(15-11)13(20)21-7-12(19)17-14-16-8-3-1-2-4-10(8)22-14/h1-4,9H,5-7H2,(H,15,18)(H,16,17,19).
What are the key properties of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate?
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate has a molecular weight of 319.34 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 4669483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).