2-[4-(4-chlorophenyl)piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole

C19H20ClN3O2S — CID 121081719

IUPAC2-[4-(4-chlorophenyl)piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole
SMILESCOc1ccc(OC)c2sc(N3CCN(c4ccc(Cl)cc4)CC3)nc12
InChIInChI=1S/C19H20ClN3O2S/c1-24-15-7-8-16(25-2)18-17(15)21-19(26-18)23-11-9-22(10-12-23)14-5-3-13(20)4-6-14/h3-8H,9-12H2,1-2H3
InChIKeyVSGDIIVOFITHPW-UHFFFAOYSA-N
MW389.91 g/mol
LogP4.29
Rot. Bonds4

About 2-[4-(4-chlorophenyl)piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole

2-[4-(4-chlorophenyl)piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole (PubChem CID 121081719) has the molecular formula C19H20ClN3O2S and a molecular weight of 389.91 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole
PubChem CID121081719
Molecular FormulaC19H20ClN3O2S
Molecular Weight389.91 g/mol
Exact Mass389.10
IUPAC Name2-[4-(4-chlorophenyl)piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole
SMILESCOc1ccc(OC)c2sc(N3CCN(c4ccc(Cl)cc4)CC3)nc12
InChIInChI=1S/C19H20ClN3O2S/c1-24-15-7-8-16(25-2)18-17(15)21-19(26-18)23-11-9-22(10-12-23)14-5-3-13(20)4-6-14/h3-8H,9-12H2,1-2H3
InChIKeyVSGDIIVOFITHPW-UHFFFAOYSA-N
XLogP4.29
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.91
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole?
The IUPAC name of 2-[4-(4-chlorophenyl)piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole (CID 121081719) is 2-[4-(4-chlorophenyl)piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(4-chlorophenyl)piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole?
The canonical SMILES for 2-[4-(4-chlorophenyl)piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole is COc1ccc(OC)c2sc(N3CCN(c4ccc(Cl)cc4)CC3)nc12.
What is the InChIKey of 2-[4-(4-chlorophenyl)piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole?
The InChIKey is VSGDIIVOFITHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O2S/c1-24-15-7-8-16(25-2)18-17(15)21-19(26-18)23-11-9-22(10-12-23)14-5-3-13(20)4-6-14/h3-8H,9-12H2,1-2H3.
What are the key properties of 2-[4-(4-chlorophenyl)piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole?
2-[4-(4-chlorophenyl)piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole has a molecular weight of 389.91 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole is sourced from PubChem (CID 121081719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).