(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-[[(2-phenylacetyl)amino]methyl]benzoate

C24H20N2O6S — CID 10504321

IUPAC(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-[[(2-phenylacetyl)amino]methyl]benzoate
SMILESO=C(Cc1ccccc1)NCc1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C24H20N2O6S/c27-22(14-17-6-2-1-3-7-17)25-15-18-10-12-19(13-11-18)24(29)32-16-26-23(28)20-8-4-5-9-21(20)33(26,30)31/h1-13H,14-16H2,(H,25,27)
InChIKeyOTZRZSCDYPKBBX-UHFFFAOYSA-N
MW464.50 g/mol
LogP2.50
Rot. Bonds7

About (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-[[(2-phenylacetyl)amino]methyl]benzoate

(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-[[(2-phenylacetyl)amino]methyl]benzoate (PubChem CID 10504321) has the molecular formula C24H20N2O6S and a molecular weight of 464.50 g/mol. Its IUPAC name is (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-[[(2-phenylacetyl)amino]methyl]benzoate.

Molecular Properties

Compound Name(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-[[(2-phenylacetyl)amino]methyl]benzoate
PubChem CID10504321
Molecular FormulaC24H20N2O6S
Molecular Weight464.50 g/mol
Exact Mass464.10
IUPAC Name(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-[[(2-phenylacetyl)amino]methyl]benzoate
SMILESO=C(Cc1ccccc1)NCc1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C24H20N2O6S/c27-22(14-17-6-2-1-3-7-17)25-15-18-10-12-19(13-11-18)24(29)32-16-26-23(28)20-8-4-5-9-21(20)33(26,30)31/h1-13H,14-16H2,(H,25,27)
InChIKeyOTZRZSCDYPKBBX-UHFFFAOYSA-N
XLogP2.50
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-[[(2-phenylacetyl)amino]methyl]benzoate?
The IUPAC name of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-[[(2-phenylacetyl)amino]methyl]benzoate (CID 10504321) is (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-[[(2-phenylacetyl)amino]methyl]benzoate.
What is the SMILES notation for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-[[(2-phenylacetyl)amino]methyl]benzoate?
The canonical SMILES for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-[[(2-phenylacetyl)amino]methyl]benzoate is O=C(Cc1ccccc1)NCc1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-[[(2-phenylacetyl)amino]methyl]benzoate?
The InChIKey is OTZRZSCDYPKBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O6S/c27-22(14-17-6-2-1-3-7-17)25-15-18-10-12-19(13-11-18)24(29)32-16-26-23(28)20-8-4-5-9-21(20)33(26,30)31/h1-13H,14-16H2,(H,25,27).
What are the key properties of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-[[(2-phenylacetyl)amino]methyl]benzoate?
(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-[[(2-phenylacetyl)amino]methyl]benzoate has a molecular weight of 464.50 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-[[(2-phenylacetyl)amino]methyl]benzoate is sourced from PubChem (CID 10504321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).