2-[benzyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethyl 4-methylbenzoate

C24H22N2O4S — CID 1255092

IUPAC2-[benzyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCCN(Cc2ccccc2)C2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C24H22N2O4S/c1-18-11-13-20(14-12-18)24(27)30-16-15-26(17-19-7-3-2-4-8-19)23-21-9-5-6-10-22(21)31(28,29)25-23/h2-14H,15-17H2,1H3
InChIKeyVBQCGUBZPNCRCK-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.80
Rot. Bonds6

About 2-[benzyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethyl 4-methylbenzoate

2-[benzyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethyl 4-methylbenzoate (PubChem CID 1255092) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is 2-[benzyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethyl 4-methylbenzoate.

Molecular Properties

Compound Name2-[benzyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethyl 4-methylbenzoate
PubChem CID1255092
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC Name2-[benzyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCCN(Cc2ccccc2)C2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C24H22N2O4S/c1-18-11-13-20(14-12-18)24(27)30-16-15-26(17-19-7-3-2-4-8-19)23-21-9-5-6-10-22(21)31(28,29)25-23/h2-14H,15-17H2,1H3
InChIKeyVBQCGUBZPNCRCK-UHFFFAOYSA-N
XLogP3.80
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethyl 4-methylbenzoate?
The IUPAC name of 2-[benzyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethyl 4-methylbenzoate (CID 1255092) is 2-[benzyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethyl 4-methylbenzoate.
What is the SMILES notation for 2-[benzyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethyl 4-methylbenzoate?
The canonical SMILES for 2-[benzyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethyl 4-methylbenzoate is Cc1ccc(C(=O)OCCN(Cc2ccccc2)C2=NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of 2-[benzyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethyl 4-methylbenzoate?
The InChIKey is VBQCGUBZPNCRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-18-11-13-20(14-12-18)24(27)30-16-15-26(17-19-7-3-2-4-8-19)23-21-9-5-6-10-22(21)31(28,29)25-23/h2-14H,15-17H2,1H3.
What are the key properties of 2-[benzyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethyl 4-methylbenzoate?
2-[benzyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethyl 4-methylbenzoate has a molecular weight of 434.52 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethyl 4-methylbenzoate is sourced from PubChem (CID 1255092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).