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

C14H15N3O4S2 — CID 2084700

IUPAC[2-(carbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
SMILESNC(=O)NC(=O)COC(=O)CCCSc1nc2ccccc2s1
InChIInChI=1S/C14H15N3O4S2/c15-13(20)17-11(18)8-21-12(19)6-3-7-22-14-16-9-4-1-2-5-10(9)23-14/h1-2,4-5H,3,6-8H2,(H3,15,17,18,20)
InChIKeyPHENELONBPQSEM-UHFFFAOYSA-N
MW353.43 g/mol
LogP1.91
Rot. Bonds7

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

[2-(carbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate (PubChem CID 2084700) has the molecular formula C14H15N3O4S2 and a molecular weight of 353.43 g/mol. Its IUPAC name is [2-(carbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate.

Molecular Properties

Compound Name[2-(carbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
PubChem CID2084700
Molecular FormulaC14H15N3O4S2
Molecular Weight353.43 g/mol
Exact Mass353.05
IUPAC Name[2-(carbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
SMILESNC(=O)NC(=O)COC(=O)CCCSc1nc2ccccc2s1
InChIInChI=1S/C14H15N3O4S2/c15-13(20)17-11(18)8-21-12(19)6-3-7-22-14-16-9-4-1-2-5-10(9)23-14/h1-2,4-5H,3,6-8H2,(H3,15,17,18,20)
InChIKeyPHENELONBPQSEM-UHFFFAOYSA-N
XLogP1.91
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(carbamoylamino)-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-(carbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
The IUPAC name of [2-(carbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate (CID 2084700) is [2-(carbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate.
What is the SMILES notation for [2-(carbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
The canonical SMILES for [2-(carbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate is NC(=O)NC(=O)COC(=O)CCCSc1nc2ccccc2s1.
What is the InChIKey of [2-(carbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
The InChIKey is PHENELONBPQSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S2/c15-13(20)17-11(18)8-21-12(19)6-3-7-22-14-16-9-4-1-2-5-10(9)23-14/h1-2,4-5H,3,6-8H2,(H3,15,17,18,20).
What are the key properties of [2-(carbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
[2-(carbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate has a molecular weight of 353.43 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate is sourced from PubChem (CID 2084700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).