(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 6-(phenylmethoxycarbonylamino)hexanoate

C22H24N2O7S — CID 10647648

IUPAC(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 6-(phenylmethoxycarbonylamino)hexanoate
SMILESO=C(CCCCCNC(=O)OCc1ccccc1)OCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C22H24N2O7S/c25-20(31-16-24-21(26)18-11-6-7-12-19(18)32(24,28)29)13-5-2-8-14-23-22(27)30-15-17-9-3-1-4-10-17/h1,3-4,6-7,9-12H,2,5,8,13-16H2,(H,23,27)
InChIKeyJIVPYEMHOZUCCM-UHFFFAOYSA-N
MW460.51 g/mol
LogP2.82
Rot. Bonds10

About (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 6-(phenylmethoxycarbonylamino)hexanoate

(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 6-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 10647648) has the molecular formula C22H24N2O7S and a molecular weight of 460.51 g/mol. Its IUPAC name is (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 6-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Name(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 6-(phenylmethoxycarbonylamino)hexanoate
PubChem CID10647648
Molecular FormulaC22H24N2O7S
Molecular Weight460.51 g/mol
Exact Mass460.13
IUPAC Name(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 6-(phenylmethoxycarbonylamino)hexanoate
SMILESO=C(CCCCCNC(=O)OCc1ccccc1)OCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C22H24N2O7S/c25-20(31-16-24-21(26)18-11-6-7-12-19(18)32(24,28)29)13-5-2-8-14-23-22(27)30-15-17-9-3-1-4-10-17/h1,3-4,6-7,9-12H,2,5,8,13-16H2,(H,23,27)
InChIKeyJIVPYEMHOZUCCM-UHFFFAOYSA-N
XLogP2.82
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 6-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 6-(phenylmethoxycarbonylamino)hexanoate (CID 10647648) is (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 6-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 6-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 6-(phenylmethoxycarbonylamino)hexanoate is O=C(CCCCCNC(=O)OCc1ccccc1)OCN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 6-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is JIVPYEMHOZUCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O7S/c25-20(31-16-24-21(26)18-11-6-7-12-19(18)32(24,28)29)13-5-2-8-14-23-22(27)30-15-17-9-3-1-4-10-17/h1,3-4,6-7,9-12H,2,5,8,13-16H2,(H,23,27).
What are the key properties of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 6-(phenylmethoxycarbonylamino)hexanoate?
(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 6-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 460.51 g/mol, XLogP of 2.82, 10 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 6-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 10647648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).