methyl (E)-4-[2-(1,3-benzothiazol-2-ylamino)propanoylamino]but-2-enoate

C15H17N3O3S — CID 154801902

IUPACmethyl (E)-4-[2-(1,3-benzothiazol-2-ylamino)propanoylamino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)C(C)Nc1nc2ccccc2s1
InChIInChI=1S/C15H17N3O3S/c1-10(14(20)16-9-5-8-13(19)21-2)17-15-18-11-6-3-4-7-12(11)22-15/h3-8,10H,9H2,1-2H3,(H,16,20)(H,17,18)/b8-5+
InChIKeyDDHVJOHFMLKMCS-VMPITWQZSA-N
MW319.39 g/mol
LogP1.94
Rot. Bonds6

About methyl (E)-4-[2-(1,3-benzothiazol-2-ylamino)propanoylamino]but-2-enoate

methyl (E)-4-[2-(1,3-benzothiazol-2-ylamino)propanoylamino]but-2-enoate (PubChem CID 154801902) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is methyl (E)-4-[2-(1,3-benzothiazol-2-ylamino)propanoylamino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[2-(1,3-benzothiazol-2-ylamino)propanoylamino]but-2-enoate
PubChem CID154801902
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Namemethyl (E)-4-[2-(1,3-benzothiazol-2-ylamino)propanoylamino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)C(C)Nc1nc2ccccc2s1
InChIInChI=1S/C15H17N3O3S/c1-10(14(20)16-9-5-8-13(19)21-2)17-15-18-11-6-3-4-7-12(11)22-15/h3-8,10H,9H2,1-2H3,(H,16,20)(H,17,18)/b8-5+
InChIKeyDDHVJOHFMLKMCS-VMPITWQZSA-N
XLogP1.94
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-4-[2-(1,3-benzothiazol-2-ylamino)propanoylamino]but-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate
CID 6991162
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-pentan-3-ylpropanamide
CID 8849998
(2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
CID 35751476
1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(2-methylphenyl)thiourea
CID 8564604
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 35708598
methyl 4-[[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]carbamothioylamino]butanoate
CID 8564720
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-cycloheptylpropanamide
CID 25487919
2-(1,3-benzothiazol-2-ylamino)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide
CID 24684927
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide
CID 32981293
(2S)-2-(1,3-benzothiazol-2-ylamino)-N'-[2-(2-chlorophenyl)acetyl]propanehydrazide
CID 40812478
(2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135811904
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135811905

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[2-(1,3-benzothiazol-2-ylamino)propanoylamino]but-2-enoate?
The IUPAC name of methyl (E)-4-[2-(1,3-benzothiazol-2-ylamino)propanoylamino]but-2-enoate (CID 154801902) is methyl (E)-4-[2-(1,3-benzothiazol-2-ylamino)propanoylamino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[2-(1,3-benzothiazol-2-ylamino)propanoylamino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[2-(1,3-benzothiazol-2-ylamino)propanoylamino]but-2-enoate is COC(=O)/C=C/CNC(=O)C(C)Nc1nc2ccccc2s1.
What is the InChIKey of methyl (E)-4-[2-(1,3-benzothiazol-2-ylamino)propanoylamino]but-2-enoate?
The InChIKey is DDHVJOHFMLKMCS-VMPITWQZSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-10(14(20)16-9-5-8-13(19)21-2)17-15-18-11-6-3-4-7-12(11)22-15/h3-8,10H,9H2,1-2H3,(H,16,20)(H,17,18)/b8-5+.
What are the key properties of methyl (E)-4-[2-(1,3-benzothiazol-2-ylamino)propanoylamino]but-2-enoate?
methyl (E)-4-[2-(1,3-benzothiazol-2-ylamino)propanoylamino]but-2-enoate has a molecular weight of 319.39 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[2-(1,3-benzothiazol-2-ylamino)propanoylamino]but-2-enoate is sourced from PubChem (CID 154801902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).