4,7-dimethyl-2-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole

C21H22N4S3 — CID 16941501

IUPAC4,7-dimethyl-2-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
SMILESCSc1cccc2sc(N3CCN(c4nc5c(C)ccc(C)c5s4)CC3)nc12
InChIInChI=1S/C21H22N4S3/c1-13-7-8-14(2)19-17(13)22-21(28-19)25-11-9-24(10-12-25)20-23-18-15(26-3)5-4-6-16(18)27-20/h4-8H,9-12H2,1-3H3
InChIKeySLDPQNBBWMKVDF-UHFFFAOYSA-N
MW426.64 g/mol
LogP5.57
Rot. Bonds3

About 4,7-dimethyl-2-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole

4,7-dimethyl-2-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole (PubChem CID 16941501) has the molecular formula C21H22N4S3 and a molecular weight of 426.64 g/mol. Its IUPAC name is 4,7-dimethyl-2-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name4,7-dimethyl-2-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
PubChem CID16941501
Molecular FormulaC21H22N4S3
Molecular Weight426.64 g/mol
Exact Mass426.10
IUPAC Name4,7-dimethyl-2-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
SMILESCSc1cccc2sc(N3CCN(c4nc5c(C)ccc(C)c5s4)CC3)nc12
InChIInChI=1S/C21H22N4S3/c1-13-7-8-14(2)19-17(13)22-21(28-19)25-11-9-24(10-12-25)20-23-18-15(26-3)5-4-6-16(18)27-20/h4-8H,9-12H2,1-3H3
InChIKeySLDPQNBBWMKVDF-UHFFFAOYSA-N
XLogP5.57
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.64
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-2-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 4,7-dimethyl-2-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole (CID 16941501) is 4,7-dimethyl-2-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 4,7-dimethyl-2-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 4,7-dimethyl-2-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole is CSc1cccc2sc(N3CCN(c4nc5c(C)ccc(C)c5s4)CC3)nc12.
What is the InChIKey of 4,7-dimethyl-2-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is SLDPQNBBWMKVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4S3/c1-13-7-8-14(2)19-17(13)22-21(28-19)25-11-9-24(10-12-25)20-23-18-15(26-3)5-4-6-16(18)27-20/h4-8H,9-12H2,1-3H3.
What are the key properties of 4,7-dimethyl-2-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole?
4,7-dimethyl-2-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 426.64 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-2-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 16941501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).