2-(4-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 4-fluorobenzoate

C22H16ClFN2O4S — CID 4611599

IUPAC2-(4-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 4-fluorobenzoate
SMILESO=C(OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccc(Cl)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H16ClFN2O4S/c23-16-7-11-18(12-8-16)26(13-14-30-22(27)15-5-9-17(24)10-6-15)21-19-3-1-2-4-20(19)31(28,29)25-21/h1-12H,13-14H2
InChIKeyQQCUNTUDGCZNBD-UHFFFAOYSA-N
MW458.90 g/mol
LogP4.29
Rot. Bonds5

About 2-(4-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 4-fluorobenzoate

2-(4-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 4-fluorobenzoate (PubChem CID 4611599) has the molecular formula C22H16ClFN2O4S and a molecular weight of 458.90 g/mol. Its IUPAC name is 2-(4-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 4-fluorobenzoate.

Molecular Properties

Compound Name2-(4-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 4-fluorobenzoate
PubChem CID4611599
Molecular FormulaC22H16ClFN2O4S
Molecular Weight458.90 g/mol
Exact Mass458.05
IUPAC Name2-(4-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 4-fluorobenzoate
SMILESO=C(OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccc(Cl)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H16ClFN2O4S/c23-16-7-11-18(12-8-16)26(13-14-30-22(27)15-5-9-17(24)10-6-15)21-19-3-1-2-4-20(19)31(28,29)25-21/h1-12H,13-14H2
InChIKeyQQCUNTUDGCZNBD-UHFFFAOYSA-N
XLogP4.29
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 4-fluorobenzoate?
The IUPAC name of 2-(4-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 4-fluorobenzoate (CID 4611599) is 2-(4-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 4-fluorobenzoate.
What is the SMILES notation for 2-(4-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 4-fluorobenzoate?
The canonical SMILES for 2-(4-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 4-fluorobenzoate is O=C(OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccc(Cl)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-(4-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 4-fluorobenzoate?
The InChIKey is QQCUNTUDGCZNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN2O4S/c23-16-7-11-18(12-8-16)26(13-14-30-22(27)15-5-9-17(24)10-6-15)21-19-3-1-2-4-20(19)31(28,29)25-21/h1-12H,13-14H2.
What are the key properties of 2-(4-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 4-fluorobenzoate?
2-(4-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 4-fluorobenzoate has a molecular weight of 458.90 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 4-fluorobenzoate is sourced from PubChem (CID 4611599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).