2-(2-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 3,5-dimethoxybenzoate

C24H21ClN2O6S — CID 5243393

IUPAC2-(2-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OCCN(C2=NS(=O)(=O)c3ccccc32)c2ccccc2Cl)c1
InChIInChI=1S/C24H21ClN2O6S/c1-31-17-13-16(14-18(15-17)32-2)24(28)33-12-11-27(21-9-5-4-8-20(21)25)23-19-7-3-6-10-22(19)34(29,30)26-23/h3-10,13-15H,11-12H2,1-2H3
InChIKeyJTCWMVXYQIZADM-UHFFFAOYSA-N
MW500.96 g/mol
LogP4.17
Rot. Bonds7

About 2-(2-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 3,5-dimethoxybenzoate

2-(2-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 3,5-dimethoxybenzoate (PubChem CID 5243393) has the molecular formula C24H21ClN2O6S and a molecular weight of 500.96 g/mol. Its IUPAC name is 2-(2-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 3,5-dimethoxybenzoate.

Molecular Properties

Compound Name2-(2-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 3,5-dimethoxybenzoate
PubChem CID5243393
Molecular FormulaC24H21ClN2O6S
Molecular Weight500.96 g/mol
Exact Mass500.08
IUPAC Name2-(2-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OCCN(C2=NS(=O)(=O)c3ccccc32)c2ccccc2Cl)c1
InChIInChI=1S/C24H21ClN2O6S/c1-31-17-13-16(14-18(15-17)32-2)24(28)33-12-11-27(21-9-5-4-8-20(21)25)23-19-7-3-6-10-22(19)34(29,30)26-23/h3-10,13-15H,11-12H2,1-2H3
InChIKeyJTCWMVXYQIZADM-UHFFFAOYSA-N
XLogP4.17
TPSA94.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.96
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 3,5-dimethoxybenzoate?
The IUPAC name of 2-(2-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 3,5-dimethoxybenzoate (CID 5243393) is 2-(2-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 3,5-dimethoxybenzoate.
What is the SMILES notation for 2-(2-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 3,5-dimethoxybenzoate?
The canonical SMILES for 2-(2-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 3,5-dimethoxybenzoate is COc1cc(OC)cc(C(=O)OCCN(C2=NS(=O)(=O)c3ccccc32)c2ccccc2Cl)c1.
What is the InChIKey of 2-(2-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 3,5-dimethoxybenzoate?
The InChIKey is JTCWMVXYQIZADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O6S/c1-31-17-13-16(14-18(15-17)32-2)24(28)33-12-11-27(21-9-5-4-8-20(21)25)23-19-7-3-6-10-22(19)34(29,30)26-23/h3-10,13-15H,11-12H2,1-2H3.
What are the key properties of 2-(2-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 3,5-dimethoxybenzoate?
2-(2-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 3,5-dimethoxybenzoate has a molecular weight of 500.96 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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 3,5-dimethoxybenzoate is sourced from PubChem (CID 5243393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).