2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate

C21H23N3O6S — CID 39967422

IUPAC2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
SMILESCC(C)NC(=O)NCc1ccc(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C21H23N3O6S/c1-14(2)23-21(27)22-13-15-7-9-16(10-8-15)20(26)30-12-11-24-19(25)17-5-3-4-6-18(17)31(24,28)29/h3-10,14H,11-13H2,1-2H3,(H2,22,23,27)
InChIKeyNJBWXFQJDMNXIB-UHFFFAOYSA-N
MW445.50 g/mol
LogP1.90
Rot. Bonds7

About 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate

2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate (PubChem CID 39967422) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate.

Molecular Properties

Compound Name2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
PubChem CID39967422
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Name2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
SMILESCC(C)NC(=O)NCc1ccc(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C21H23N3O6S/c1-14(2)23-21(27)22-13-15-7-9-16(10-8-15)20(26)30-12-11-24-19(25)17-5-3-4-6-18(17)31(24,28)29/h3-10,14H,11-13H2,1-2H3,(H2,22,23,27)
InChIKeyNJBWXFQJDMNXIB-UHFFFAOYSA-N
XLogP1.90
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate with MolForge

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Related Compounds

2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 4-(dimethylsulfamoyl)benzoate
CID 2456327
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,4-diethoxybenzoate
CID 8708061
butyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 24531028
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-(difluoromethoxy)benzoate
CID 7985257
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl (3S)-3-phenylbutanoate
CID 7265821
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734994
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734846
2-(4-chlorophenoxy)ethyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915075
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 1H-indazole-3-carboxylate
CID 40608737
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2,5-dimethylthiophene-3-carboxylate
CID 8878495
[2-(2-acetylhydrazinyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915474
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,3-dimethylbutanoate
CID 7950742

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The IUPAC name of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate (CID 39967422) is 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate.
What is the SMILES notation for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The canonical SMILES for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate is CC(C)NC(=O)NCc1ccc(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The InChIKey is NJBWXFQJDMNXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-14(2)23-21(27)22-13-15-7-9-16(10-8-15)20(26)30-12-11-24-19(25)17-5-3-4-6-18(17)31(24,28)29/h3-10,14H,11-13H2,1-2H3,(H2,22,23,27).
What are the key properties of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate has a molecular weight of 445.50 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate is sourced from PubChem (CID 39967422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).