2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl 2-(4-oxoquinazolin-3-yl)acetate

C20H18N4O5S — CID 1255572

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl 2-(4-oxoquinazolin-3-yl)acetate
SMILESCN(CCOC(=O)Cn1cnc2ccccc2c1=O)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C20H18N4O5S/c1-23(19-15-7-3-5-9-17(15)30(27,28)22-19)10-11-29-18(25)12-24-13-21-16-8-4-2-6-14(16)20(24)26/h2-9,13H,10-12H2,1H3
InChIKeyDSFDHOQALWRIPK-UHFFFAOYSA-N
MW426.45 g/mol
LogP1.02
Rot. Bonds5

About 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl 2-(4-oxoquinazolin-3-yl)acetate

2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl 2-(4-oxoquinazolin-3-yl)acetate (PubChem CID 1255572) has the molecular formula C20H18N4O5S and a molecular weight of 426.45 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl 2-(4-oxoquinazolin-3-yl)acetate.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl 2-(4-oxoquinazolin-3-yl)acetate
PubChem CID1255572
Molecular FormulaC20H18N4O5S
Molecular Weight426.45 g/mol
Exact Mass426.10
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl 2-(4-oxoquinazolin-3-yl)acetate
SMILESCN(CCOC(=O)Cn1cnc2ccccc2c1=O)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C20H18N4O5S/c1-23(19-15-7-3-5-9-17(15)30(27,28)22-19)10-11-29-18(25)12-24-13-21-16-8-4-2-6-14(16)20(24)26/h2-9,13H,10-12H2,1H3
InChIKeyDSFDHOQALWRIPK-UHFFFAOYSA-N
XLogP1.02
TPSA110.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl 2-(4-oxoquinazolin-3-yl)acetate?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl 2-(4-oxoquinazolin-3-yl)acetate (CID 1255572) is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl 2-(4-oxoquinazolin-3-yl)acetate.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl 2-(4-oxoquinazolin-3-yl)acetate?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl 2-(4-oxoquinazolin-3-yl)acetate is CN(CCOC(=O)Cn1cnc2ccccc2c1=O)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl 2-(4-oxoquinazolin-3-yl)acetate?
The InChIKey is DSFDHOQALWRIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5S/c1-23(19-15-7-3-5-9-17(15)30(27,28)22-19)10-11-29-18(25)12-24-13-21-16-8-4-2-6-14(16)20(24)26/h2-9,13H,10-12H2,1H3.
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl 2-(4-oxoquinazolin-3-yl)acetate?
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl 2-(4-oxoquinazolin-3-yl)acetate has a molecular weight of 426.45 g/mol, XLogP of 1.02, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl 2-(4-oxoquinazolin-3-yl)acetate is sourced from PubChem (CID 1255572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).