4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[(2-methoxyphenyl)methyl]benzamide

C22H19N3O4S — CID 34368417

IUPAC4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[(2-methoxyphenyl)methyl]benzamide
SMILESCOc1ccccc1CNC(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C22H19N3O4S/c1-29-19-8-4-2-6-16(19)14-23-22(26)15-10-12-17(13-11-15)24-21-18-7-3-5-9-20(18)30(27,28)25-21/h2-13H,14H2,1H3,(H,23,26)(H,24,25)
InChIKeyIXWGAZSZQXOEHF-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.19
Rot. Bonds5

About 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[(2-methoxyphenyl)methyl]benzamide

4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[(2-methoxyphenyl)methyl]benzamide (PubChem CID 34368417) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[(2-methoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[(2-methoxyphenyl)methyl]benzamide
PubChem CID34368417
Molecular FormulaC22H19N3O4S
Molecular Weight421.48 g/mol
Exact Mass421.11
IUPAC Name4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[(2-methoxyphenyl)methyl]benzamide
SMILESCOc1ccccc1CNC(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C22H19N3O4S/c1-29-19-8-4-2-6-16(19)14-23-22(26)15-10-12-17(13-11-15)24-21-18-7-3-5-9-20(18)30(27,28)25-21/h2-13H,14H2,1H3,(H,23,26)(H,24,25)
InChIKeyIXWGAZSZQXOEHF-UHFFFAOYSA-N
XLogP3.19
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[(2-methoxyphenyl)methyl]benzamide?
The IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[(2-methoxyphenyl)methyl]benzamide (CID 34368417) is 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[(2-methoxyphenyl)methyl]benzamide.
What is the SMILES notation for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[(2-methoxyphenyl)methyl]benzamide?
The canonical SMILES for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[(2-methoxyphenyl)methyl]benzamide is COc1ccccc1CNC(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[(2-methoxyphenyl)methyl]benzamide?
The InChIKey is IXWGAZSZQXOEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S/c1-29-19-8-4-2-6-16(19)14-23-22(26)15-10-12-17(13-11-15)24-21-18-7-3-5-9-20(18)30(27,28)25-21/h2-13H,14H2,1H3,(H,23,26)(H,24,25).
What are the key properties of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[(2-methoxyphenyl)methyl]benzamide?
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[(2-methoxyphenyl)methyl]benzamide has a molecular weight of 421.48 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[(2-methoxyphenyl)methyl]benzamide is sourced from PubChem (CID 34368417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).