2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-methylanilino)ethyl 3-bromobenzoate

C23H19BrN2O4S — CID 1207624

IUPAC2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-methylanilino)ethyl 3-bromobenzoate
SMILESCc1cccc(N(CCOC(=O)c2cccc(Br)c2)C2=NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C23H19BrN2O4S/c1-16-6-4-9-19(14-16)26(12-13-30-23(27)17-7-5-8-18(24)15-17)22-20-10-2-3-11-21(20)31(28,29)25-22/h2-11,14-15H,12-13H2,1H3
InChIKeyCJHXNWDHQRHWQO-UHFFFAOYSA-N
MW499.39 g/mol
LogP4.57
Rot. Bonds5

About 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-methylanilino)ethyl 3-bromobenzoate

2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-methylanilino)ethyl 3-bromobenzoate (PubChem CID 1207624) has the molecular formula C23H19BrN2O4S and a molecular weight of 499.39 g/mol. Its IUPAC name is 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-methylanilino)ethyl 3-bromobenzoate.

Molecular Properties

Compound Name2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-methylanilino)ethyl 3-bromobenzoate
PubChem CID1207624
Molecular FormulaC23H19BrN2O4S
Molecular Weight499.39 g/mol
Exact Mass498.02
IUPAC Name2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-methylanilino)ethyl 3-bromobenzoate
SMILESCc1cccc(N(CCOC(=O)c2cccc(Br)c2)C2=NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C23H19BrN2O4S/c1-16-6-4-9-19(14-16)26(12-13-30-23(27)17-7-5-8-18(24)15-17)22-20-10-2-3-11-21(20)31(28,29)25-22/h2-11,14-15H,12-13H2,1H3
InChIKeyCJHXNWDHQRHWQO-UHFFFAOYSA-N
XLogP4.57
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.39
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-methylanilino)ethyl 3-bromobenzoate?
The IUPAC name of 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-methylanilino)ethyl 3-bromobenzoate (CID 1207624) is 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-methylanilino)ethyl 3-bromobenzoate.
What is the SMILES notation for 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-methylanilino)ethyl 3-bromobenzoate?
The canonical SMILES for 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-methylanilino)ethyl 3-bromobenzoate is Cc1cccc(N(CCOC(=O)c2cccc(Br)c2)C2=NS(=O)(=O)c3ccccc32)c1.
What is the InChIKey of 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-methylanilino)ethyl 3-bromobenzoate?
The InChIKey is CJHXNWDHQRHWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN2O4S/c1-16-6-4-9-19(14-16)26(12-13-30-23(27)17-7-5-8-18(24)15-17)22-20-10-2-3-11-21(20)31(28,29)25-22/h2-11,14-15H,12-13H2,1H3.
What are the key properties of 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-methylanilino)ethyl 3-bromobenzoate?
2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-methylanilino)ethyl 3-bromobenzoate has a molecular weight of 499.39 g/mol, XLogP of 4.57, 5 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)-3-methylanilino)ethyl 3-bromobenzoate is sourced from PubChem (CID 1207624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).