1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylsulfanylethanone

C20H20ClN3OS2 — CID 7577791

IUPAC1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylsulfanylethanone
SMILESCc1c(Cl)ccc2sc(N3CCN(C(=O)CSc4ccccc4)CC3)nc12
InChIInChI=1S/C20H20ClN3OS2/c1-14-16(21)7-8-17-19(14)22-20(27-17)24-11-9-23(10-12-24)18(25)13-26-15-5-3-2-4-6-15/h2-8H,9-13H2,1H3
InChIKeyWZHXJGYTNUPRIC-UHFFFAOYSA-N
MW417.99 g/mol
LogP4.70
Rot. Bonds4

About 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylsulfanylethanone

1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylsulfanylethanone (PubChem CID 7577791) has the molecular formula C20H20ClN3OS2 and a molecular weight of 417.99 g/mol. Its IUPAC name is 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylsulfanylethanone
PubChem CID7577791
Molecular FormulaC20H20ClN3OS2
Molecular Weight417.99 g/mol
Exact Mass417.07
IUPAC Name1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylsulfanylethanone
SMILESCc1c(Cl)ccc2sc(N3CCN(C(=O)CSc4ccccc4)CC3)nc12
InChIInChI=1S/C20H20ClN3OS2/c1-14-16(21)7-8-17-19(14)22-20(27-17)24-11-9-23(10-12-24)18(25)13-26-15-5-3-2-4-6-15/h2-8H,9-13H2,1H3
InChIKeyWZHXJGYTNUPRIC-UHFFFAOYSA-N
XLogP4.70
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.99
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one
CID 41027582
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one
CID 41027596
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-chlorophenyl)methanone
CID 7577748
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 43982859
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 41027453
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 41362811
2-(4-benzylpiperazin-1-yl)-5-chloro-4-methyl-1,3-benzothiazole
CID 90601986
3-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 43983388
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 7597396
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2,4-dimethylphenyl)ethanone
CID 7597088
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 8719243
2-(4-chlorophenyl)sulfanyl-1-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41116390

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylsulfanylethanone?
The IUPAC name of 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylsulfanylethanone (CID 7577791) is 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylsulfanylethanone.
What is the SMILES notation for 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylsulfanylethanone?
The canonical SMILES for 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylsulfanylethanone is Cc1c(Cl)ccc2sc(N3CCN(C(=O)CSc4ccccc4)CC3)nc12.
What is the InChIKey of 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylsulfanylethanone?
The InChIKey is WZHXJGYTNUPRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3OS2/c1-14-16(21)7-8-17-19(14)22-20(27-17)24-11-9-23(10-12-24)18(25)13-26-15-5-3-2-4-6-15/h2-8H,9-13H2,1H3.
What are the key properties of 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylsulfanylethanone?
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylsulfanylethanone has a molecular weight of 417.99 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylsulfanylethanone is sourced from PubChem (CID 7577791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).