7-chloro-4-methyl-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole

C13H16ClN3S — CID 16812765

IUPAC7-chloro-4-methyl-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole
SMILESCc1ccc(Cl)c2sc(N3CCN(C)CC3)nc12
InChIInChI=1S/C13H16ClN3S/c1-9-3-4-10(14)12-11(9)15-13(18-12)17-7-5-16(2)6-8-17/h3-4H,5-8H2,1-2H3
InChIKeyRCYVIFJTAWAARU-UHFFFAOYSA-N
MW281.81 g/mol
LogP3.01
Rot. Bonds1

About 7-chloro-4-methyl-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole

7-chloro-4-methyl-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole (PubChem CID 16812765) has the molecular formula C13H16ClN3S and a molecular weight of 281.81 g/mol. Its IUPAC name is 7-chloro-4-methyl-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name7-chloro-4-methyl-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole
PubChem CID16812765
Molecular FormulaC13H16ClN3S
Molecular Weight281.81 g/mol
Exact Mass281.08
IUPAC Name7-chloro-4-methyl-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole
SMILESCc1ccc(Cl)c2sc(N3CCN(C)CC3)nc12
InChIInChI=1S/C13H16ClN3S/c1-9-3-4-10(14)12-11(9)15-13(18-12)17-7-5-16(2)6-8-17/h3-4H,5-8H2,1-2H3
InChIKeyRCYVIFJTAWAARU-UHFFFAOYSA-N
XLogP3.01
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-methyl-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole?
The IUPAC name of 7-chloro-4-methyl-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole (CID 16812765) is 7-chloro-4-methyl-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole.
What is the SMILES notation for 7-chloro-4-methyl-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole?
The canonical SMILES for 7-chloro-4-methyl-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole is Cc1ccc(Cl)c2sc(N3CCN(C)CC3)nc12.
What is the InChIKey of 7-chloro-4-methyl-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole?
The InChIKey is RCYVIFJTAWAARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3S/c1-9-3-4-10(14)12-11(9)15-13(18-12)17-7-5-16(2)6-8-17/h3-4H,5-8H2,1-2H3.
What are the key properties of 7-chloro-4-methyl-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole?
7-chloro-4-methyl-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole has a molecular weight of 281.81 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-methyl-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole is sourced from PubChem (CID 16812765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).