4-ethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-morpholin-4-ylsulfonylbenzamide

C21H23N3O4S3 — CID 30838356

IUPAC4-ethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-morpholin-4-ylsulfonylbenzamide
SMILESCCc1ccc(C(=O)Nc2ccc3nc(SC)sc3c2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H23N3O4S3/c1-3-14-4-5-15(12-19(14)31(26,27)24-8-10-28-11-9-24)20(25)22-16-6-7-17-18(13-16)30-21(23-17)29-2/h4-7,12-13H,3,8-11H2,1-2H3,(H,22,25)
InChIKeyBTOFAUUYFJCECS-UHFFFAOYSA-N
MW477.63 g/mol
LogP3.85
Rot. Bonds6

About 4-ethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-morpholin-4-ylsulfonylbenzamide

4-ethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 30838356) has the molecular formula C21H23N3O4S3 and a molecular weight of 477.63 g/mol. Its IUPAC name is 4-ethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-ethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-morpholin-4-ylsulfonylbenzamide
PubChem CID30838356
Molecular FormulaC21H23N3O4S3
Molecular Weight477.63 g/mol
Exact Mass477.09
IUPAC Name4-ethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-morpholin-4-ylsulfonylbenzamide
SMILESCCc1ccc(C(=O)Nc2ccc3nc(SC)sc3c2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H23N3O4S3/c1-3-14-4-5-15(12-19(14)31(26,27)24-8-10-28-11-9-24)20(25)22-16-6-7-17-18(13-16)30-21(23-17)29-2/h4-7,12-13H,3,8-11H2,1-2H3,(H,22,25)
InChIKeyBTOFAUUYFJCECS-UHFFFAOYSA-N
XLogP3.85
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-fluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 36997181
4-ethyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 30838001
2-fluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-morpholin-4-ylsulfonylbenzamide
CID 24636464
methyl 4-[(4-ethyl-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoate
CID 30839746
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide
CID 30838242
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide
CID 30838075
ethyl 4-[4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 4218678
N-(4-chloro-3-cyanophenyl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide
CID 55579596
4-ethyl-N-[4-methyl-3-(methylsulfamoyl)phenyl]-3-morpholin-4-ylsulfonylbenzamide
CID 43058965
4-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-morpholin-4-ylsulfonylbenzamide
CID 30840501
4-ethyl-N-(6-methyl-2-pyridinyl)-3-morpholin-4-ylsulfonylbenzamide
CID 46581324
4-ethyl-N-(3-fluoro-4-pyrazol-1-ylphenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 55818962

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of 4-ethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-morpholin-4-ylsulfonylbenzamide (CID 30838356) is 4-ethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for 4-ethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for 4-ethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-morpholin-4-ylsulfonylbenzamide is CCc1ccc(C(=O)Nc2ccc3nc(SC)sc3c2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 4-ethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is BTOFAUUYFJCECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S3/c1-3-14-4-5-15(12-19(14)31(26,27)24-8-10-28-11-9-24)20(25)22-16-6-7-17-18(13-16)30-21(23-17)29-2/h4-7,12-13H,3,8-11H2,1-2H3,(H,22,25).
What are the key properties of 4-ethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-morpholin-4-ylsulfonylbenzamide?
4-ethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 477.63 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 30838356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).