[2-(ethylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate

C16H19N3O4S2 — CID 2086256

IUPAC[2-(ethylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
SMILESCCNC(=O)NC(=O)COC(=O)CCCSc1nc2ccccc2s1
InChIInChI=1S/C16H19N3O4S2/c1-2-17-15(22)19-13(20)10-23-14(21)8-5-9-24-16-18-11-6-3-4-7-12(11)25-16/h3-4,6-7H,2,5,8-10H2,1H3,(H2,17,19,20,22)
InChIKeyGASBQCVAGJLIAS-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.56
Rot. Bonds8

About [2-(ethylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate

[2-(ethylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate (PubChem CID 2086256) has the molecular formula C16H19N3O4S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is [2-(ethylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate.

Molecular Properties

Compound Name[2-(ethylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
PubChem CID2086256
Molecular FormulaC16H19N3O4S2
Molecular Weight381.48 g/mol
Exact Mass381.08
IUPAC Name[2-(ethylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
SMILESCCNC(=O)NC(=O)COC(=O)CCCSc1nc2ccccc2s1
InChIInChI=1S/C16H19N3O4S2/c1-2-17-15(22)19-13(20)10-23-14(21)8-5-9-24-16-18-11-6-3-4-7-12(11)25-16/h3-4,6-7H,2,5,8-10H2,1H3,(H2,17,19,20,22)
InChIKeyGASBQCVAGJLIAS-UHFFFAOYSA-N
XLogP2.56
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-Amino-2-oxoethyl) 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 2087586
2-(Benzothiazol-2-ylsulfanyl)-N-(3-morpholin-4-yl-propyl)-acetamide
CID 648089
[2-(Carbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 2084700
[2-[4-Amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2087552
[2-(Ethoxycarbonylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 2096694
[2-(2-Methoxyethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetate
CID 2496606
2-(1,3-Benzothiazol-2-ylsulfanyl)-1-morpholin-4-ylpropan-1-one
CID 2997973
[2-[3-(Diethylsulfamoyl)anilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 3555120
[1-(Methylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 3926691
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)butanamide
CID 24982703
[1-(Ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 3276213
[1-(Carbamoylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 4373386

Frequently Asked Questions

What is the IUPAC name of [2-(ethylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
The IUPAC name of [2-(ethylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate (CID 2086256) is [2-(ethylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate.
What is the SMILES notation for [2-(ethylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
The canonical SMILES for [2-(ethylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate is CCNC(=O)NC(=O)COC(=O)CCCSc1nc2ccccc2s1.
What is the InChIKey of [2-(ethylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
The InChIKey is GASBQCVAGJLIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S2/c1-2-17-15(22)19-13(20)10-23-14(21)8-5-9-24-16-18-11-6-3-4-7-12(11)25-16/h3-4,6-7H,2,5,8-10H2,1H3,(H2,17,19,20,22).
What are the key properties of [2-(ethylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
[2-(ethylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate has a molecular weight of 381.48 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate is sourced from PubChem (CID 2086256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).