5-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one

C17H18ClN5OS — CID 171997690

IUPAC5-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one
SMILESCc1ccc(Cl)c2sc(N3CCN(c4cnn(C)c(=O)c4)CC3)nc12
InChIInChI=1S/C17H18ClN5OS/c1-11-3-4-13(18)16-15(11)20-17(25-16)23-7-5-22(6-8-23)12-9-14(24)21(2)19-10-12/h3-4,9-10H,5-8H2,1-2H3
InChIKeyIZUICEWUJGBRBD-UHFFFAOYSA-N
MW375.89 g/mol
LogP2.68
Rot. Bonds2

About 5-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one

5-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one (PubChem CID 171997690) has the molecular formula C17H18ClN5OS and a molecular weight of 375.89 g/mol. Its IUPAC name is 5-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name5-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one
PubChem CID171997690
Molecular FormulaC17H18ClN5OS
Molecular Weight375.89 g/mol
Exact Mass375.09
IUPAC Name5-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one
SMILESCc1ccc(Cl)c2sc(N3CCN(c4cnn(C)c(=O)c4)CC3)nc12
InChIInChI=1S/C17H18ClN5OS/c1-11-3-4-13(18)16-15(11)20-17(25-16)23-7-5-22(6-8-23)12-9-14(24)21(2)19-10-12/h3-4,9-10H,5-8H2,1-2H3
InChIKeyIZUICEWUJGBRBD-UHFFFAOYSA-N
XLogP2.68
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.89
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one?
The IUPAC name of 5-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one (CID 171997690) is 5-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one.
What is the SMILES notation for 5-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one?
The canonical SMILES for 5-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one is Cc1ccc(Cl)c2sc(N3CCN(c4cnn(C)c(=O)c4)CC3)nc12.
What is the InChIKey of 5-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one?
The InChIKey is IZUICEWUJGBRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5OS/c1-11-3-4-13(18)16-15(11)20-17(25-16)23-7-5-22(6-8-23)12-9-14(24)21(2)19-10-12/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of 5-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one?
5-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one has a molecular weight of 375.89 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one is sourced from PubChem (CID 171997690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).