(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(phenylmethoxycarbonylaminomethyl)benzoate

C24H20N2O7S — CID 10504894

IUPAC(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(phenylmethoxycarbonylaminomethyl)benzoate
SMILESO=C(NCc1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1)OCc1ccccc1
InChIInChI=1S/C24H20N2O7S/c27-22-20-8-4-5-9-21(20)34(30,31)26(22)16-33-23(28)19-12-10-17(11-13-19)14-25-24(29)32-15-18-6-2-1-3-7-18/h1-13H,14-16H2,(H,25,29)
InChIKeyPCLFVAAOFXTGFD-UHFFFAOYSA-N
MW480.50 g/mol
LogP3.07
Rot. Bonds7

About (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(phenylmethoxycarbonylaminomethyl)benzoate

(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(phenylmethoxycarbonylaminomethyl)benzoate (PubChem CID 10504894) has the molecular formula C24H20N2O7S and a molecular weight of 480.50 g/mol. Its IUPAC name is (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(phenylmethoxycarbonylaminomethyl)benzoate.

Molecular Properties

Compound Name(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(phenylmethoxycarbonylaminomethyl)benzoate
PubChem CID10504894
Molecular FormulaC24H20N2O7S
Molecular Weight480.50 g/mol
Exact Mass480.10
IUPAC Name(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(phenylmethoxycarbonylaminomethyl)benzoate
SMILESO=C(NCc1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1)OCc1ccccc1
InChIInChI=1S/C24H20N2O7S/c27-22-20-8-4-5-9-21(20)34(30,31)26(22)16-33-23(28)19-12-10-17(11-13-19)14-25-24(29)32-15-18-6-2-1-3-7-18/h1-13H,14-16H2,(H,25,29)
InChIKeyPCLFVAAOFXTGFD-UHFFFAOYSA-N
XLogP3.07
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(phenylmethoxycarbonylaminomethyl)benzoate?
The IUPAC name of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(phenylmethoxycarbonylaminomethyl)benzoate (CID 10504894) is (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(phenylmethoxycarbonylaminomethyl)benzoate.
What is the SMILES notation for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(phenylmethoxycarbonylaminomethyl)benzoate?
The canonical SMILES for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(phenylmethoxycarbonylaminomethyl)benzoate is O=C(NCc1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1)OCc1ccccc1.
What is the InChIKey of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(phenylmethoxycarbonylaminomethyl)benzoate?
The InChIKey is PCLFVAAOFXTGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O7S/c27-22-20-8-4-5-9-21(20)34(30,31)26(22)16-33-23(28)19-12-10-17(11-13-19)14-25-24(29)32-15-18-6-2-1-3-7-18/h1-13H,14-16H2,(H,25,29).
What are the key properties of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(phenylmethoxycarbonylaminomethyl)benzoate?
(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(phenylmethoxycarbonylaminomethyl)benzoate has a molecular weight of 480.50 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(phenylmethoxycarbonylaminomethyl)benzoate is sourced from PubChem (CID 10504894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).