2-[4-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole

C21H21ClN4OS2 — CID 16941737

IUPAC2-[4-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole
SMILESCOc1ccc(C)c2sc(N3CCN(c4nc5c(C)cc(Cl)cc5s4)CC3)nc12
InChIInChI=1S/C21H21ClN4OS2/c1-12-4-5-15(27-3)18-19(12)29-21(24-18)26-8-6-25(7-9-26)20-23-17-13(2)10-14(22)11-16(17)28-20/h4-5,10-11H,6-9H2,1-3H3
InChIKeyZITCGHZLWOIXOJ-UHFFFAOYSA-N
MW445.01 g/mol
LogP5.51
Rot. Bonds3

About 2-[4-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole

2-[4-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole (PubChem CID 16941737) has the molecular formula C21H21ClN4OS2 and a molecular weight of 445.01 g/mol. Its IUPAC name is 2-[4-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole
PubChem CID16941737
Molecular FormulaC21H21ClN4OS2
Molecular Weight445.01 g/mol
Exact Mass444.08
IUPAC Name2-[4-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole
SMILESCOc1ccc(C)c2sc(N3CCN(c4nc5c(C)cc(Cl)cc5s4)CC3)nc12
InChIInChI=1S/C21H21ClN4OS2/c1-12-4-5-15(27-3)18-19(12)29-21(24-18)26-8-6-25(7-9-26)20-23-17-13(2)10-14(22)11-16(17)28-20/h4-5,10-11H,6-9H2,1-3H3
InChIKeyZITCGHZLWOIXOJ-UHFFFAOYSA-N
XLogP5.51
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.01
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-dimethyl-1,3-benzothiazole
CID 16941703
4,7-dichloro-2-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941721
6-chloro-2-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methyl-1,3-benzothiazole
CID 16941765
4-methoxy-7-methyl-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole
CID 42476071
4-methoxy-7-methyl-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 3240926
6-chloro-2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methyl-1,3-benzothiazole
CID 16941570
2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole
CID 16941369
(2,5-dichlorothiophen-3-yl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116764
2-[4-(4-chlorophenyl)piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole
CID 121081719
1-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperidin-4-amine
CID 82192162
2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole
CID 16941739
1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 7540194

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole?
The IUPAC name of 2-[4-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole (CID 16941737) is 2-[4-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole?
The canonical SMILES for 2-[4-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole is COc1ccc(C)c2sc(N3CCN(c4nc5c(C)cc(Cl)cc5s4)CC3)nc12.
What is the InChIKey of 2-[4-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole?
The InChIKey is ZITCGHZLWOIXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4OS2/c1-12-4-5-15(27-3)18-19(12)29-21(24-18)26-8-6-25(7-9-26)20-23-17-13(2)10-14(22)11-16(17)28-20/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of 2-[4-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole?
2-[4-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole has a molecular weight of 445.01 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole is sourced from PubChem (CID 16941737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).