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

C17H18ClN5O2S — CID 171997735

IUPAC5-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one
SMILESCOc1ccc(Cl)c2sc(N3CCN(c4cnn(C)c(=O)c4)CC3)nc12
InChIInChI=1S/C17H18ClN5O2S/c1-21-14(24)9-11(10-19-21)22-5-7-23(8-6-22)17-20-15-13(25-2)4-3-12(18)16(15)26-17/h3-4,9-10H,5-8H2,1-2H3
InChIKeyJHSWTFZEROBHQW-UHFFFAOYSA-N
MW391.88 g/mol
LogP2.38
Rot. Bonds3

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

5-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one (PubChem CID 171997735) has the molecular formula C17H18ClN5O2S and a molecular weight of 391.88 g/mol. Its IUPAC name is 5-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name5-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one
PubChem CID171997735
Molecular FormulaC17H18ClN5O2S
Molecular Weight391.88 g/mol
Exact Mass391.09
IUPAC Name5-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one
SMILESCOc1ccc(Cl)c2sc(N3CCN(c4cnn(C)c(=O)c4)CC3)nc12
InChIInChI=1S/C17H18ClN5O2S/c1-21-14(24)9-11(10-19-21)22-5-7-23(8-6-22)17-20-15-13(25-2)4-3-12(18)16(15)26-17/h3-4,9-10H,5-8H2,1-2H3
InChIKeyJHSWTFZEROBHQW-UHFFFAOYSA-N
XLogP2.38
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one?
The IUPAC name of 5-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one (CID 171997735) is 5-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one.
What is the SMILES notation for 5-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one?
The canonical SMILES for 5-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one is COc1ccc(Cl)c2sc(N3CCN(c4cnn(C)c(=O)c4)CC3)nc12.
What is the InChIKey of 5-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one?
The InChIKey is JHSWTFZEROBHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O2S/c1-21-14(24)9-11(10-19-21)22-5-7-23(8-6-22)17-20-15-13(25-2)4-3-12(18)16(15)26-17/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of 5-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one?
5-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one has a molecular weight of 391.88 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one is sourced from PubChem (CID 171997735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).