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

C16H19N3O4S — CID 2084982

IUPAC[2-(ethylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
SMILESCCNC(=O)NC(=O)COC(=O)CCCc1nc2ccccc2s1
InChIInChI=1S/C16H19N3O4S/c1-2-17-16(22)19-13(20)10-23-15(21)9-5-8-14-18-11-6-3-4-7-12(11)24-14/h3-4,6-7H,2,5,8-10H2,1H3,(H2,17,19,20,22)
InChIKeyPJGWLESQOVPUQI-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.01
Rot. Bonds7

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

[2-(ethylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate (PubChem CID 2084982) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is [2-(ethylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate.

Molecular Properties

Compound Name[2-(ethylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
PubChem CID2084982
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name[2-(ethylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
SMILESCCNC(=O)NC(=O)COC(=O)CCCc1nc2ccccc2s1
InChIInChI=1S/C16H19N3O4S/c1-2-17-16(22)19-13(20)10-23-15(21)9-5-8-14-18-11-6-3-4-7-12(11)24-14/h3-4,6-7H,2,5,8-10H2,1H3,(H2,17,19,20,22)
InChIKeyPJGWLESQOVPUQI-UHFFFAOYSA-N
XLogP2.01
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(ethylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
The IUPAC name of [2-(ethylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate (CID 2084982) is [2-(ethylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate.
What is the SMILES notation for [2-(ethylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
The canonical SMILES for [2-(ethylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate is CCNC(=O)NC(=O)COC(=O)CCCc1nc2ccccc2s1.
What is the InChIKey of [2-(ethylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
The InChIKey is PJGWLESQOVPUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-2-17-16(22)19-13(20)10-23-15(21)9-5-8-14-18-11-6-3-4-7-12(11)24-14/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-yl)butanoate?
[2-(ethylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate has a molecular weight of 349.41 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate is sourced from PubChem (CID 2084982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).