(3-ethylsulfonylphenyl)-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

C21H23N3O3S3 — CID 25320151

IUPAC(3-ethylsulfonylphenyl)-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCCS(=O)(=O)c1cccc(C(=O)N2CCN(c3nc4ccc(SC)cc4s3)CC2)c1
InChIInChI=1S/C21H23N3O3S3/c1-3-30(26,27)17-6-4-5-15(13-17)20(25)23-9-11-24(12-10-23)21-22-18-8-7-16(28-2)14-19(18)29-21/h4-8,13-14H,3,9-12H2,1-2H3
InChIKeyJMVXHAJNKMVVBK-UHFFFAOYSA-N
MW461.63 g/mol
LogP3.77
Rot. Bonds5

About (3-ethylsulfonylphenyl)-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

(3-ethylsulfonylphenyl)-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 25320151) has the molecular formula C21H23N3O3S3 and a molecular weight of 461.63 g/mol. Its IUPAC name is (3-ethylsulfonylphenyl)-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-ethylsulfonylphenyl)-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
PubChem CID25320151
Molecular FormulaC21H23N3O3S3
Molecular Weight461.63 g/mol
Exact Mass461.09
IUPAC Name(3-ethylsulfonylphenyl)-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCCS(=O)(=O)c1cccc(C(=O)N2CCN(c3nc4ccc(SC)cc4s3)CC2)c1
InChIInChI=1S/C21H23N3O3S3/c1-3-30(26,27)17-6-4-5-15(13-17)20(25)23-9-11-24(12-10-23)21-22-18-8-7-16(28-2)14-19(18)29-21/h4-8,13-14H,3,9-12H2,1-2H3
InChIKeyJMVXHAJNKMVVBK-UHFFFAOYSA-N
XLogP3.77
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.63
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3-ethylsulfonylphenyl)-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone with MolForge

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Related Compounds

(3-bromophenyl)-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25319983
(3-fluorophenyl)-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 8702667
[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 25320219
(4-methylsulfanylphenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25320514
(4-ethylsulfonylphenyl)-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25319559
[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 7539120
(3-chlorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25320248
[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 7615328
[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-propan-2-ylsulfonylphenyl)methanone
CID 25319629
(3-ethylsulfonylphenyl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41044349
[3-(dimethylamino)phenyl]-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 121083155
(4-ethylsulfanylphenyl)-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7579353

Frequently Asked Questions

What is the IUPAC name of (3-ethylsulfonylphenyl)-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (3-ethylsulfonylphenyl)-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 25320151) is (3-ethylsulfonylphenyl)-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-ethylsulfonylphenyl)-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (3-ethylsulfonylphenyl)-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is CCS(=O)(=O)c1cccc(C(=O)N2CCN(c3nc4ccc(SC)cc4s3)CC2)c1.
What is the InChIKey of (3-ethylsulfonylphenyl)-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is JMVXHAJNKMVVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S3/c1-3-30(26,27)17-6-4-5-15(13-17)20(25)23-9-11-24(12-10-23)21-22-18-8-7-16(28-2)14-19(18)29-21/h4-8,13-14H,3,9-12H2,1-2H3.
What are the key properties of (3-ethylsulfonylphenyl)-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
(3-ethylsulfonylphenyl)-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 461.63 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylsulfonylphenyl)-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 25320151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).