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

C19H18N2O7S — CID 10502109

IUPAC(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 3-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(CCNC(=O)OCc1ccccc1)OCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C19H18N2O7S/c22-17(10-11-20-19(24)27-12-14-6-2-1-3-7-14)28-13-21-18(23)15-8-4-5-9-16(15)29(21,25)26/h1-9H,10-13H2,(H,20,24)
InChIKeyXGQXZQMZRZTGMF-UHFFFAOYSA-N
MW418.43 g/mol
LogP1.65
Rot. Bonds7

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

(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 3-(phenylmethoxycarbonylamino)propanoate (PubChem CID 10502109) has the molecular formula C19H18N2O7S and a molecular weight of 418.43 g/mol. Its IUPAC name is (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 3-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 3-(phenylmethoxycarbonylamino)propanoate
PubChem CID10502109
Molecular FormulaC19H18N2O7S
Molecular Weight418.43 g/mol
Exact Mass418.08
IUPAC Name(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 3-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(CCNC(=O)OCc1ccccc1)OCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C19H18N2O7S/c22-17(10-11-20-19(24)27-12-14-6-2-1-3-7-14)28-13-21-18(23)15-8-4-5-9-16(15)29(21,25)26/h1-9H,10-13H2,(H,20,24)
InChIKeyXGQXZQMZRZTGMF-UHFFFAOYSA-N
XLogP1.65
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 51.65
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 3-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 3-(phenylmethoxycarbonylamino)propanoate (CID 10502109) is (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 3-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 3-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 3-(phenylmethoxycarbonylamino)propanoate is O=C(CCNC(=O)OCc1ccccc1)OCN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 3-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is XGQXZQMZRZTGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O7S/c22-17(10-11-20-19(24)27-12-14-6-2-1-3-7-14)28-13-21-18(23)15-8-4-5-9-16(15)29(21,25)26/h1-9H,10-13H2,(H,20,24).
What are the key properties of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 3-(phenylmethoxycarbonylamino)propanoate?
(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 3-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 418.43 g/mol, XLogP of 1.65, 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 3-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 10502109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).