(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 5-(phenylmethoxycarbonylamino)pentanoate

C21H22N2O7S — CID 10742017

IUPAC(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 5-(phenylmethoxycarbonylamino)pentanoate
SMILESO=C(CCCCNC(=O)OCc1ccccc1)OCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C21H22N2O7S/c24-19(12-6-7-13-22-21(26)29-14-16-8-2-1-3-9-16)30-15-23-20(25)17-10-4-5-11-18(17)31(23,27)28/h1-5,8-11H,6-7,12-15H2,(H,22,26)
InChIKeyYPSXMLHFZYLLMR-UHFFFAOYSA-N
MW446.48 g/mol
LogP2.43
Rot. Bonds9

About (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 5-(phenylmethoxycarbonylamino)pentanoate

(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 5-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 10742017) has the molecular formula C21H22N2O7S and a molecular weight of 446.48 g/mol. Its IUPAC name is (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 5-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Name(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 5-(phenylmethoxycarbonylamino)pentanoate
PubChem CID10742017
Molecular FormulaC21H22N2O7S
Molecular Weight446.48 g/mol
Exact Mass446.11
IUPAC Name(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 5-(phenylmethoxycarbonylamino)pentanoate
SMILESO=C(CCCCNC(=O)OCc1ccccc1)OCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C21H22N2O7S/c24-19(12-6-7-13-22-21(26)29-14-16-8-2-1-3-9-16)30-15-23-20(25)17-10-4-5-11-18(17)31(23,27)28/h1-5,8-11H,6-7,12-15H2,(H,22,26)
InChIKeyYPSXMLHFZYLLMR-UHFFFAOYSA-N
XLogP2.43
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 52.43
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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Related Compounds

ethyl 2-[(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)methyl]benzenecarboxylate
CID 3732922
Benzoic acid 1,1,3-trioxo-1,3-dihydro-1lambda*6*-benzo[d]isothiazol-2-ylmethyl ester
CID 10358434
ethyl 4-[(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)methyl]benzoate
CID 2951760
[2-(Benzylamino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2346668
[2-[(4-Methylphenyl)methylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2431631
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dimethylbenzoate
CID 10088912
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 2,6-difluorobenzoate
CID 10338134
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 3-(phenylmethoxycarbonylamino)propanoate
CID 10502109
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 4-[[(2-phenylacetyl)amino]methyl]benzoate
CID 10504321
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 4-(phenylmethoxycarbonylaminomethyl)benzoate
CID 10504894
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 4-(2-phenylethylcarbamoyl)benzoate
CID 10528106
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 4-[(phenoxycarbonylamino)methyl]benzoate
CID 10600275

Frequently Asked Questions

What is the IUPAC name of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 5-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 5-(phenylmethoxycarbonylamino)pentanoate (CID 10742017) is (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 5-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 5-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 5-(phenylmethoxycarbonylamino)pentanoate is O=C(CCCCNC(=O)OCc1ccccc1)OCN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 5-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is YPSXMLHFZYLLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O7S/c24-19(12-6-7-13-22-21(26)29-14-16-8-2-1-3-9-16)30-15-23-20(25)17-10-4-5-11-18(17)31(23,27)28/h1-5,8-11H,6-7,12-15H2,(H,22,26).
What are the key properties of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 5-(phenylmethoxycarbonylamino)pentanoate?
(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 5-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 446.48 g/mol, XLogP of 2.43, 9 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 5-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 10742017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).