4,7-dimethoxy-2-(4-phenylpiperazin-1-yl)-1,3-benzothiazole

C19H21N3O2S — CID 3238013

IUPAC4,7-dimethoxy-2-(4-phenylpiperazin-1-yl)-1,3-benzothiazole
SMILESCOc1ccc(OC)c2sc(N3CCN(c4ccccc4)CC3)nc12
InChIInChI=1S/C19H21N3O2S/c1-23-15-8-9-16(24-2)18-17(15)20-19(25-18)22-12-10-21(11-13-22)14-6-4-3-5-7-14/h3-9H,10-13H2,1-2H3
InChIKeyPFIDCHSABKJHOL-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.64
Rot. Bonds4

About 4,7-dimethoxy-2-(4-phenylpiperazin-1-yl)-1,3-benzothiazole

4,7-dimethoxy-2-(4-phenylpiperazin-1-yl)-1,3-benzothiazole (PubChem CID 3238013) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 4,7-dimethoxy-2-(4-phenylpiperazin-1-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name4,7-dimethoxy-2-(4-phenylpiperazin-1-yl)-1,3-benzothiazole
PubChem CID3238013
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name4,7-dimethoxy-2-(4-phenylpiperazin-1-yl)-1,3-benzothiazole
SMILESCOc1ccc(OC)c2sc(N3CCN(c4ccccc4)CC3)nc12
InChIInChI=1S/C19H21N3O2S/c1-23-15-8-9-16(24-2)18-17(15)20-19(25-18)22-12-10-21(11-13-22)14-6-4-3-5-7-14/h3-9H,10-13H2,1-2H3
InChIKeyPFIDCHSABKJHOL-UHFFFAOYSA-N
XLogP3.64
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,7-dimethoxy-2-(4-phenylpiperazin-1-yl)-1,3-benzothiazole?
The IUPAC name of 4,7-dimethoxy-2-(4-phenylpiperazin-1-yl)-1,3-benzothiazole (CID 3238013) is 4,7-dimethoxy-2-(4-phenylpiperazin-1-yl)-1,3-benzothiazole.
What is the SMILES notation for 4,7-dimethoxy-2-(4-phenylpiperazin-1-yl)-1,3-benzothiazole?
The canonical SMILES for 4,7-dimethoxy-2-(4-phenylpiperazin-1-yl)-1,3-benzothiazole is COc1ccc(OC)c2sc(N3CCN(c4ccccc4)CC3)nc12.
What is the InChIKey of 4,7-dimethoxy-2-(4-phenylpiperazin-1-yl)-1,3-benzothiazole?
The InChIKey is PFIDCHSABKJHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-23-15-8-9-16(24-2)18-17(15)20-19(25-18)22-12-10-21(11-13-22)14-6-4-3-5-7-14/h3-9H,10-13H2,1-2H3.
What are the key properties of 4,7-dimethoxy-2-(4-phenylpiperazin-1-yl)-1,3-benzothiazole?
4,7-dimethoxy-2-(4-phenylpiperazin-1-yl)-1,3-benzothiazole has a molecular weight of 355.46 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethoxy-2-(4-phenylpiperazin-1-yl)-1,3-benzothiazole is sourced from PubChem (CID 3238013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).