methyl 4-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]methyl]benzoate

C19H19N3O5S — CID 135555663

IUPACmethyl 4-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C(C)/N=C2\NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C19H19N3O5S/c1-12(21-17-15-5-3-4-6-16(15)28(25,26)22-17)18(23)20-11-13-7-9-14(10-8-13)19(24)27-2/h3-10,12H,11H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyPNWYMJBCVRRTIK-UHFFFAOYSA-N
MW401.44 g/mol
LogP1.22
Rot. Bonds5

About methyl 4-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]methyl]benzoate

methyl 4-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]methyl]benzoate (PubChem CID 135555663) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is methyl 4-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]methyl]benzoate
PubChem CID135555663
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Namemethyl 4-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C(C)/N=C2\NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C19H19N3O5S/c1-12(21-17-15-5-3-4-6-16(15)28(25,26)22-17)18(23)20-11-13-7-9-14(10-8-13)19(24)27-2/h3-10,12H,11H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyPNWYMJBCVRRTIK-UHFFFAOYSA-N
XLogP1.22
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 4-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]methyl]benzoate 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

ethyl 4-[(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)methyl]benzoate
CID 2951760
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 4-[[(2-phenylacetyl)amino]methyl]benzoate
CID 10504321
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 4-(phenylmethoxycarbonylaminomethyl)benzoate
CID 10504894
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 4-(2-phenylethylcarbamoyl)benzoate
CID 10528106
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 6-(phenylmethoxycarbonylamino)hexanoate
CID 10647648
methyl 4-[[[(2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]methyl]benzoate
CID 16247598
methyl 4-[(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)methyl]benzoate
CID 802617
3-[(1,1-Dioxido-1,2-benzothiazol-3-yl)amino]propyl 4-(dimethylsulfamoyl)benzoate
CID 135439149
2-[phenylmethoxycarbonyl-[(2S)-2-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methoxycarbonylamino]propanoyl]amino]acetic acid
CID 44363315
3-[(1,1-Dioxido-1,2-benzisothiazol-3-yl)amino]propyl benzoate
CID 135470960
Methyl 2-[(6-benzamido-2-azabicyclo[2.2.1]heptan-2-yl)sulfonyl]benzoate
CID 156602012
benzyl N-[(3S)-5-methyl-2-oxo-1-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexan-3-yl]carbamate
CID 44295783

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]methyl]benzoate (CID 135555663) is methyl 4-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)C(C)/N=C2\NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of methyl 4-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]methyl]benzoate?
The InChIKey is PNWYMJBCVRRTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-12(21-17-15-5-3-4-6-16(15)28(25,26)22-17)18(23)20-11-13-7-9-14(10-8-13)19(24)27-2/h3-10,12H,11H2,1-2H3,(H,20,23)(H,21,22).
What are the key properties of methyl 4-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]methyl]benzoate?
methyl 4-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]methyl]benzoate has a molecular weight of 401.44 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]methyl]benzoate is sourced from PubChem (CID 135555663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).