2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylanilino)ethyl (E)-3-(3-chlorophenyl)prop-2-enoate

C25H21ClN2O4S — CID 6082156

IUPAC2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylanilino)ethyl (E)-3-(3-chlorophenyl)prop-2-enoate
SMILESCc1ccc(N(CCOC(=O)/C=C/c2cccc(Cl)c2)C2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C25H21ClN2O4S/c1-18-9-12-21(13-10-18)28(25-22-7-2-3-8-23(22)33(30,31)27-25)15-16-32-24(29)14-11-19-5-4-6-20(26)17-19/h2-14,17H,15-16H2,1H3/b14-11+
InChIKeyFIMYNCICMWNEHU-SDNWHVSQSA-N
MW480.97 g/mol
LogP4.86
Rot. Bonds6

About 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylanilino)ethyl (E)-3-(3-chlorophenyl)prop-2-enoate

2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylanilino)ethyl (E)-3-(3-chlorophenyl)prop-2-enoate (PubChem CID 6082156) has the molecular formula C25H21ClN2O4S and a molecular weight of 480.97 g/mol. Its IUPAC name is 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylanilino)ethyl (E)-3-(3-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylanilino)ethyl (E)-3-(3-chlorophenyl)prop-2-enoate
PubChem CID6082156
Molecular FormulaC25H21ClN2O4S
Molecular Weight480.97 g/mol
Exact Mass480.09
IUPAC Name2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylanilino)ethyl (E)-3-(3-chlorophenyl)prop-2-enoate
SMILESCc1ccc(N(CCOC(=O)/C=C/c2cccc(Cl)c2)C2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C25H21ClN2O4S/c1-18-9-12-21(13-10-18)28(25-22-7-2-3-8-23(22)33(30,31)27-25)15-16-32-24(29)14-11-19-5-4-6-20(26)17-19/h2-14,17H,15-16H2,1H3/b14-11+
InChIKeyFIMYNCICMWNEHU-SDNWHVSQSA-N
XLogP4.86
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.97
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylanilino)ethyl (E)-3-(3-chlorophenyl)prop-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

2-(2-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 3-(3-chlorophenyl)prop-2-enoate
CID 5243396
2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylanilino)ethyl 4-nitrobenzoate
CID 21213702
2-(4-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 4-fluorobenzoate
CID 4611599
2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylanilino)ethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 21213724
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl (E)-3-(3-chlorophenyl)prop-2-enoate
CID 135634868
2-[[(Z)-(3-chlorophenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol
CID 6006075
2-(2-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 3,5-dimethoxybenzoate
CID 5243393
[2-(dimethylamino)-2-oxoethyl] 3-(3-chlorophenyl)prop-2-enoate
CID 5137847
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 9285965
3-phenylprop-2-ynyl (E)-3-(3-chlorophenyl)prop-2-enoate
CID 52666175
N-[1-(3-chlorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methylacetamide
CID 46591327
3-[(Z)-2-(3-methylphenyl)ethenyl]-1,2-benzothiazole 1,1-dioxide
CID 169095129

Frequently Asked Questions

What is the IUPAC name of 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylanilino)ethyl (E)-3-(3-chlorophenyl)prop-2-enoate?
The IUPAC name of 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylanilino)ethyl (E)-3-(3-chlorophenyl)prop-2-enoate (CID 6082156) is 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylanilino)ethyl (E)-3-(3-chlorophenyl)prop-2-enoate.
What is the SMILES notation for 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylanilino)ethyl (E)-3-(3-chlorophenyl)prop-2-enoate?
The canonical SMILES for 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylanilino)ethyl (E)-3-(3-chlorophenyl)prop-2-enoate is Cc1ccc(N(CCOC(=O)/C=C/c2cccc(Cl)c2)C2=NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylanilino)ethyl (E)-3-(3-chlorophenyl)prop-2-enoate?
The InChIKey is FIMYNCICMWNEHU-SDNWHVSQSA-N. The full InChI is InChI=1S/C25H21ClN2O4S/c1-18-9-12-21(13-10-18)28(25-22-7-2-3-8-23(22)33(30,31)27-25)15-16-32-24(29)14-11-19-5-4-6-20(26)17-19/h2-14,17H,15-16H2,1H3/b14-11+.
What are the key properties of 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylanilino)ethyl (E)-3-(3-chlorophenyl)prop-2-enoate?
2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylanilino)ethyl (E)-3-(3-chlorophenyl)prop-2-enoate has a molecular weight of 480.97 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylanilino)ethyl (E)-3-(3-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 6082156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).