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

C16H18N2O5S2 — CID 2096694

IUPAC[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
SMILESCCOC(=O)NC(=O)COC(=O)CCCSc1nc2ccccc2s1
InChIInChI=1S/C16H18N2O5S2/c1-2-22-15(21)18-13(19)10-23-14(20)8-5-9-24-16-17-11-6-3-4-7-12(11)25-16/h3-4,6-7H,2,5,8-10H2,1H3,(H,18,19,21)
InChIKeyAEPYCRVLZRBZMB-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.98
Rot. Bonds8

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

[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate (PubChem CID 2096694) has the molecular formula C16H18N2O5S2 and a molecular weight of 382.46 g/mol. Its IUPAC name is [2-(ethoxycarbonylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate.

Molecular Properties

Compound Name[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
PubChem CID2096694
Molecular FormulaC16H18N2O5S2
Molecular Weight382.46 g/mol
Exact Mass382.07
IUPAC Name[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
SMILESCCOC(=O)NC(=O)COC(=O)CCCSc1nc2ccccc2s1
InChIInChI=1S/C16H18N2O5S2/c1-2-22-15(21)18-13(19)10-23-14(20)8-5-9-24-16-17-11-6-3-4-7-12(11)25-16/h3-4,6-7H,2,5,8-10H2,1H3,(H,18,19,21)
InChIKeyAEPYCRVLZRBZMB-UHFFFAOYSA-N
XLogP2.98
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-(ethoxycarbonylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
The IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate (CID 2096694) is [2-(ethoxycarbonylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate.
What is the SMILES notation for [2-(ethoxycarbonylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
The canonical SMILES for [2-(ethoxycarbonylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate is CCOC(=O)NC(=O)COC(=O)CCCSc1nc2ccccc2s1.
What is the InChIKey of [2-(ethoxycarbonylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
The InChIKey is AEPYCRVLZRBZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S2/c1-2-22-15(21)18-13(19)10-23-14(20)8-5-9-24-16-17-11-6-3-4-7-12(11)25-16/h3-4,6-7H,2,5,8-10H2,1H3,(H,18,19,21).
What are the key properties of [2-(ethoxycarbonylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate has a molecular weight of 382.46 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethoxycarbonylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate is sourced from PubChem (CID 2096694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).