[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate

C17H20N2O5S3 — CID 16500323

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
SMILESO=C(COC(=O)CCCSc1nc2ccccc2s1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H20N2O5S3/c20-15(18-12-7-9-27(22,23)11-12)10-24-16(21)6-3-8-25-17-19-13-4-1-2-5-14(13)26-17/h1-2,4-5,12H,3,6-11H2,(H,18,20)
InChIKeyRPYKVUSGXBAHND-UHFFFAOYSA-N
MW428.56 g/mol
LogP2.02
Rot. Bonds8

About [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate (PubChem CID 16500323) has the molecular formula C17H20N2O5S3 and a molecular weight of 428.56 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
PubChem CID16500323
Molecular FormulaC17H20N2O5S3
Molecular Weight428.56 g/mol
Exact Mass428.05
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
SMILESO=C(COC(=O)CCCSc1nc2ccccc2s1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H20N2O5S3/c20-15(18-12-7-9-27(22,23)11-12)10-24-16(21)6-3-8-25-17-19-13-4-1-2-5-14(13)26-17/h1-2,4-5,12H,3,6-11H2,(H,18,20)
InChIKeyRPYKVUSGXBAHND-UHFFFAOYSA-N
XLogP2.02
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)butanamide
CID 17426021
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 7843532
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 16500321
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41183835
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 16500311
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 98407552
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,2-diphenylacetate
CID 7749912
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 7795706
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 8578622
benzhydryl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 7191456
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 4795769
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 3525656

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate (CID 16500323) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate is O=C(COC(=O)CCCSc1nc2ccccc2s1)NC1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
The InChIKey is RPYKVUSGXBAHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S3/c20-15(18-12-7-9-27(22,23)11-12)10-24-16(21)6-3-8-25-17-19-13-4-1-2-5-14(13)26-17/h1-2,4-5,12H,3,6-11H2,(H,18,20).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate has a molecular weight of 428.56 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate is sourced from PubChem (CID 16500323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).