2-fluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-morpholin-4-ylsulfonylbenzamide

C19H18FN3O4S3 — CID 24636464

IUPAC2-fluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-morpholin-4-ylsulfonylbenzamide
SMILESCSc1nc2ccc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3F)cc2s1
InChIInChI=1S/C19H18FN3O4S3/c1-28-19-22-16-5-2-12(10-17(16)29-19)21-18(24)14-11-13(3-4-15(14)20)30(25,26)23-6-8-27-9-7-23/h2-5,10-11H,6-9H2,1H3,(H,21,24)
InChIKeyGZZKWTOJFUUWHZ-UHFFFAOYSA-N
MW467.57 g/mol
LogP3.43
Rot. Bonds5

About 2-fluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-morpholin-4-ylsulfonylbenzamide

2-fluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-morpholin-4-ylsulfonylbenzamide (PubChem CID 24636464) has the molecular formula C19H18FN3O4S3 and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-fluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-fluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-morpholin-4-ylsulfonylbenzamide
PubChem CID24636464
Molecular FormulaC19H18FN3O4S3
Molecular Weight467.57 g/mol
Exact Mass467.04
IUPAC Name2-fluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-morpholin-4-ylsulfonylbenzamide
SMILESCSc1nc2ccc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3F)cc2s1
InChIInChI=1S/C19H18FN3O4S3/c1-28-19-22-16-5-2-12(10-17(16)29-19)21-18(24)14-11-13(3-4-15(14)20)30(25,26)23-6-8-27-9-7-23/h2-5,10-11H,6-9H2,1H3,(H,21,24)
InChIKeyGZZKWTOJFUUWHZ-UHFFFAOYSA-N
XLogP3.43
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-piperidin-1-ylsulfonylbenzamide
CID 2466484
4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]morpholine
CID 847943
4-ethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 30838356
N-(3-acetylphenyl)-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
CID 9095795
4-fluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 36997181
2-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]-5-morpholin-4-ylsulfonylbenzamide
CID 55480057
2-fluoro-5-morpholin-4-ylsulfonyl-N-quinolin-3-ylbenzamide
CID 31030862
2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-morpholin-4-ylsulfonylbenzamide
CID 2331045
ethyl 4-[4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 4218678
N-(4-butylphenyl)-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
CID 8833039
2-fluoro-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-5-morpholin-4-ylsulfonylbenzamide
CID 26291689
2-fluoro-5-morpholin-4-ylsulfonyl-N-[4-(2-oxoimidazolidin-1-yl)phenyl]benzamide
CID 55489616

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of 2-fluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-morpholin-4-ylsulfonylbenzamide (CID 24636464) is 2-fluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for 2-fluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for 2-fluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-morpholin-4-ylsulfonylbenzamide is CSc1nc2ccc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3F)cc2s1.
What is the InChIKey of 2-fluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-morpholin-4-ylsulfonylbenzamide?
The InChIKey is GZZKWTOJFUUWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O4S3/c1-28-19-22-16-5-2-12(10-17(16)29-19)21-18(24)14-11-13(3-4-15(14)20)30(25,26)23-6-8-27-9-7-23/h2-5,10-11H,6-9H2,1H3,(H,21,24).
What are the key properties of 2-fluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-morpholin-4-ylsulfonylbenzamide?
2-fluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-morpholin-4-ylsulfonylbenzamide has a molecular weight of 467.57 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 24636464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).