(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(phenylmethoxycarbonylamino)butanoate

C20H20N2O7S — CID 10622602

IUPAC(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(phenylmethoxycarbonylamino)butanoate
SMILESO=C(CCCNC(=O)OCc1ccccc1)OCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C20H20N2O7S/c23-18(11-6-12-21-20(25)28-13-15-7-2-1-3-8-15)29-14-22-19(24)16-9-4-5-10-17(16)30(22,26)27/h1-5,7-10H,6,11-14H2,(H,21,25)
InChIKeyHEZYHVJSUKHORA-UHFFFAOYSA-N
MW432.45 g/mol
LogP2.04
Rot. Bonds8

About (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(phenylmethoxycarbonylamino)butanoate

(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(phenylmethoxycarbonylamino)butanoate (PubChem CID 10622602) has the molecular formula C20H20N2O7S and a molecular weight of 432.45 g/mol. Its IUPAC name is (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(phenylmethoxycarbonylamino)butanoate
PubChem CID10622602
Molecular FormulaC20H20N2O7S
Molecular Weight432.45 g/mol
Exact Mass432.10
IUPAC Name(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(phenylmethoxycarbonylamino)butanoate
SMILESO=C(CCCNC(=O)OCc1ccccc1)OCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C20H20N2O7S/c23-18(11-6-12-21-20(25)28-13-15-7-2-1-3-8-15)29-14-22-19(24)16-9-4-5-10-17(16)30(22,26)27/h1-5,7-10H,6,11-14H2,(H,21,25)
InChIKeyHEZYHVJSUKHORA-UHFFFAOYSA-N
XLogP2.04
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 52.04
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 4-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(phenylmethoxycarbonylamino)butanoate (CID 10622602) is (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(phenylmethoxycarbonylamino)butanoate is O=C(CCCNC(=O)OCc1ccccc1)OCN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is HEZYHVJSUKHORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O7S/c23-18(11-6-12-21-20(25)28-13-15-7-2-1-3-8-15)29-14-22-19(24)16-9-4-5-10-17(16)30(22,26)27/h1-5,7-10H,6,11-14H2,(H,21,25).
What are the key properties of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(phenylmethoxycarbonylamino)butanoate?
(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 432.45 g/mol, XLogP of 2.04, 8 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-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 10622602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).