2-(2-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 3-(3-chlorophenyl)prop-2-enoate

C24H18Cl2N2O4S — CID 5243396

IUPAC2-(2-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 3-(3-chlorophenyl)prop-2-enoate
SMILESO=C(C=Cc1cccc(Cl)c1)OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1Cl
InChIInChI=1S/C24H18Cl2N2O4S/c25-18-7-5-6-17(16-18)12-13-23(29)32-15-14-28(21-10-3-2-9-20(21)26)24-19-8-1-4-11-22(19)33(30,31)27-24/h1-13,16H,14-15H2
InChIKeyQNYFZXHZCINOEE-UHFFFAOYSA-N
MW501.39 g/mol
LogP5.21
Rot. Bonds6

About 2-(2-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 3-(3-chlorophenyl)prop-2-enoate

2-(2-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 3-(3-chlorophenyl)prop-2-enoate (PubChem CID 5243396) has the molecular formula C24H18Cl2N2O4S and a molecular weight of 501.39 g/mol. Its IUPAC name is 2-(2-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 3-(3-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name2-(2-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 3-(3-chlorophenyl)prop-2-enoate
PubChem CID5243396
Molecular FormulaC24H18Cl2N2O4S
Molecular Weight501.39 g/mol
Exact Mass500.04
IUPAC Name2-(2-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 3-(3-chlorophenyl)prop-2-enoate
SMILESO=C(C=Cc1cccc(Cl)c1)OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1Cl
InChIInChI=1S/C24H18Cl2N2O4S/c25-18-7-5-6-17(16-18)12-13-23(29)32-15-14-28(21-10-3-2-9-20(21)26)24-19-8-1-4-11-22(19)33(30,31)27-24/h1-13,16H,14-15H2
InChIKeyQNYFZXHZCINOEE-UHFFFAOYSA-N
XLogP5.21
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.39
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylanilino)ethyl (E)-3-(3-chlorophenyl)prop-2-enoate
CID 6082156
2-(2-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 3,5-dimethoxybenzoate
CID 5243393
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-(4-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 4-fluorobenzoate
CID 4611599
[2-(dimethylamino)-2-oxoethyl] 3-(3-chlorophenyl)prop-2-enoate
CID 5137847
3-phenylprop-2-ynyl (E)-3-(3-chlorophenyl)prop-2-enoate
CID 52666175
(2,6-dichlorophenyl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
CID 8519694
(3,4-dichlorophenyl) (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7959568
N-[1-(3-chlorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methylacetamide
CID 46591327
1,3-benzothiazol-2-ylmethyl 3-(3-chlorophenyl)prop-2-enoate
CID 3405700
[2-(2-ethylanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 8603922

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 3-(3-chlorophenyl)prop-2-enoate?
The IUPAC name of 2-(2-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 3-(3-chlorophenyl)prop-2-enoate (CID 5243396) is 2-(2-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 3-(3-chlorophenyl)prop-2-enoate.
What is the SMILES notation for 2-(2-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 3-(3-chlorophenyl)prop-2-enoate?
The canonical SMILES for 2-(2-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 3-(3-chlorophenyl)prop-2-enoate is O=C(C=Cc1cccc(Cl)c1)OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1Cl.
What is the InChIKey of 2-(2-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 3-(3-chlorophenyl)prop-2-enoate?
The InChIKey is QNYFZXHZCINOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N2O4S/c25-18-7-5-6-17(16-18)12-13-23(29)32-15-14-28(21-10-3-2-9-20(21)26)24-19-8-1-4-11-22(19)33(30,31)27-24/h1-13,16H,14-15H2.
What are the key properties of 2-(2-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 3-(3-chlorophenyl)prop-2-enoate?
2-(2-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 3-(3-chlorophenyl)prop-2-enoate has a molecular weight of 501.39 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 3-(3-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 5243396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).