2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-morpholin-4-ylsulfonylphenyl)ethanone

C21H23N3O5S2 — CID 110828458

IUPAC2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-morpholin-4-ylsulfonylphenyl)ethanone
SMILESCCOc1ccc2nc(NCC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)sc2c1
InChIInChI=1S/C21H23N3O5S2/c1-2-29-16-5-8-18-20(13-16)30-21(23-18)22-14-19(25)15-3-6-17(7-4-15)31(26,27)24-9-11-28-12-10-24/h3-8,13H,2,9-12,14H2,1H3,(H,22,23)
InChIKeyRCBAKACOQKCJFX-UHFFFAOYSA-N
MW461.57 g/mol
LogP3.01
Rot. Bonds8

About 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-morpholin-4-ylsulfonylphenyl)ethanone

2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-morpholin-4-ylsulfonylphenyl)ethanone (PubChem CID 110828458) has the molecular formula C21H23N3O5S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-morpholin-4-ylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-morpholin-4-ylsulfonylphenyl)ethanone
PubChem CID110828458
Molecular FormulaC21H23N3O5S2
Molecular Weight461.57 g/mol
Exact Mass461.11
IUPAC Name2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-morpholin-4-ylsulfonylphenyl)ethanone
SMILESCCOc1ccc2nc(NCC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)sc2c1
InChIInChI=1S/C21H23N3O5S2/c1-2-29-16-5-8-18-20(13-16)30-21(23-18)22-14-19(25)15-3-6-17(7-4-15)31(26,27)24-9-11-28-12-10-24/h3-8,13H,2,9-12,14H2,1H3,(H,22,23)
InChIKeyRCBAKACOQKCJFX-UHFFFAOYSA-N
XLogP3.01
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-1,3-benzothiazole-6-carboxylate
CID 110829557
1-(4-bromophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethanone
CID 110825553
2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-fluorophenyl)ethanone
CID 110825428
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 43963541
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-morpholin-4-ylsulfonylbenzamide
CID 44949111
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide
CID 43987918
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethanone
CID 110829140
N-(6-ethoxy-1,3-benzothiazol-2-yl)morpholine-4-carboxamide
CID 115581762
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylbenzamide
CID 146405944
4-ethyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 30838001
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-piperidin-1-ylsulfonylbenzamide
CID 43998968
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 26251750

Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-morpholin-4-ylsulfonylphenyl)ethanone?
The IUPAC name of 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-morpholin-4-ylsulfonylphenyl)ethanone (CID 110828458) is 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-morpholin-4-ylsulfonylphenyl)ethanone.
What is the SMILES notation for 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-morpholin-4-ylsulfonylphenyl)ethanone?
The canonical SMILES for 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-morpholin-4-ylsulfonylphenyl)ethanone is CCOc1ccc2nc(NCC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)sc2c1.
What is the InChIKey of 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-morpholin-4-ylsulfonylphenyl)ethanone?
The InChIKey is RCBAKACOQKCJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S2/c1-2-29-16-5-8-18-20(13-16)30-21(23-18)22-14-19(25)15-3-6-17(7-4-15)31(26,27)24-9-11-28-12-10-24/h3-8,13H,2,9-12,14H2,1H3,(H,22,23).
What are the key properties of 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-morpholin-4-ylsulfonylphenyl)ethanone?
2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-morpholin-4-ylsulfonylphenyl)ethanone has a molecular weight of 461.57 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-morpholin-4-ylsulfonylphenyl)ethanone is sourced from PubChem (CID 110828458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).