1,3-benzothiazol-2-ylmethyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate

C21H22N2O5S2 — CID 2997545

IUPAC1,3-benzothiazol-2-ylmethyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)OCc1nc2ccccc2s1
InChIInChI=1S/C21H22N2O5S2/c24-21(28-15-20-22-18-3-1-2-4-19(18)29-20)10-7-16-5-8-17(9-6-16)30(25,26)23-11-13-27-14-12-23/h1-6,8-9H,7,10-15H2
InChIKeyQJHCRQKVOCZVDC-UHFFFAOYSA-N
MW446.55 g/mol
LogP2.99
Rot. Bonds7

About 1,3-benzothiazol-2-ylmethyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate

1,3-benzothiazol-2-ylmethyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate (PubChem CID 2997545) has the molecular formula C21H22N2O5S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
PubChem CID2997545
Molecular FormulaC21H22N2O5S2
Molecular Weight446.55 g/mol
Exact Mass446.10
IUPAC Name1,3-benzothiazol-2-ylmethyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)OCc1nc2ccccc2s1
InChIInChI=1S/C21H22N2O5S2/c24-21(28-15-20-22-18-3-1-2-4-19(18)29-20)10-7-16-5-8-17(9-6-16)30(25,26)23-11-13-27-14-12-23/h1-6,8-9H,7,10-15H2
InChIKeyQJHCRQKVOCZVDC-UHFFFAOYSA-N
XLogP2.99
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1,3-benzothiazol-2-ylmethyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate (CID 2997545) is 1,3-benzothiazol-2-ylmethyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate is O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)OCc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
The InChIKey is QJHCRQKVOCZVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S2/c24-21(28-15-20-22-18-3-1-2-4-19(18)29-20)10-7-16-5-8-17(9-6-16)30(25,26)23-11-13-27-14-12-23/h1-6,8-9H,7,10-15H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
1,3-benzothiazol-2-ylmethyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate has a molecular weight of 446.55 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate is sourced from PubChem (CID 2997545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).