[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone

C21H22ClN3OS2 — CID 41028400

IUPAC[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone
SMILESCCSc1ccccc1C(=O)N1CCN(c2nc3c(C)ccc(Cl)c3s2)CC1
InChIInChI=1S/C21H22ClN3OS2/c1-3-27-17-7-5-4-6-15(17)20(26)24-10-12-25(13-11-24)21-23-18-14(2)8-9-16(22)19(18)28-21/h4-9H,3,10-13H2,1-2H3
InChIKeyJOFXNGWYMATMFP-UHFFFAOYSA-N
MW432.01 g/mol
LogP5.33
Rot. Bonds4

About [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone

[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone (PubChem CID 41028400) has the molecular formula C21H22ClN3OS2 and a molecular weight of 432.01 g/mol. Its IUPAC name is [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone
PubChem CID41028400
Molecular FormulaC21H22ClN3OS2
Molecular Weight432.01 g/mol
Exact Mass431.09
IUPAC Name[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone
SMILESCCSc1ccccc1C(=O)N1CCN(c2nc3c(C)ccc(Cl)c3s2)CC1
InChIInChI=1S/C21H22ClN3OS2/c1-3-27-17-7-5-4-6-15(17)20(26)24-10-12-25(13-11-24)21-23-18-14(2)8-9-16(22)19(18)28-21/h4-9H,3,10-13H2,1-2H3
InChIKeyJOFXNGWYMATMFP-UHFFFAOYSA-N
XLogP5.33
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.01
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone?
The IUPAC name of [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone (CID 41028400) is [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone.
What is the SMILES notation for [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone?
The canonical SMILES for [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone is CCSc1ccccc1C(=O)N1CCN(c2nc3c(C)ccc(Cl)c3s2)CC1.
What is the InChIKey of [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone?
The InChIKey is JOFXNGWYMATMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3OS2/c1-3-27-17-7-5-4-6-15(17)20(26)24-10-12-25(13-11-24)21-23-18-14(2)8-9-16(22)19(18)28-21/h4-9H,3,10-13H2,1-2H3.
What are the key properties of [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone?
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone has a molecular weight of 432.01 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone is sourced from PubChem (CID 41028400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).