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

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Related Compounds

[4-(4-Benzothiazol-2-yl-piperidine-1-sulfonyl)-phenyl]-morpholin-4-yl-methanone
CID 652191
2-[4-Methyl-3-(morpholin-4-ylsulfonyl)phenyl]-1,3-benzothiazole
CID 1252182
N-(2-methyl-1,3-benzothiazol-6-yl)-4-(4-morpholinylsulfonyl)benzamide
CID 1356021
2-[3-(4-Morpholinylsulfonyl)phenyl]-1,3-benzothiazole
CID 1526383
1,3-Benzothiazol-2-ylmethyl 3-morpholin-4-ylsulfonylbenzoate
CID 2364925
4-[4-(1,3-Benzothiazol-2-yl)phenyl]sulfonyl-2,6-dimethylmorpholine
CID 2997761
1,3-Benzothiazol-2-ylmethyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2998965
Benzo[d]thiazol-2-ylmethyl 1-(1,1-dioxidobenzo[d]isothiazol-3-yl)piperidine-4-carboxylate
CID 2570816
1-Thiophen-2-ylsulfonyl-4-piperidinecarboxylic acid 1,3-benzothiazol-2-ylmethyl ester
CID 2999008
Ethyl 1-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate
CID 3241379
(2S)-1-(2-fluorophenyl)sulfonyl-2-pyrrolidinecarboxylic acid 1,3-benzothiazol-2-ylmethyl ester
CID 2525399
1,3-benzothiazol-2-ylmethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2103340

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).