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

C18H18ClN3S2 — CID 121081796

IUPAC2-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylsulfanyl-1,3-benzothiazole
SMILESCSc1cccc2sc(N3CCN(c4ccc(Cl)cc4)CC3)nc12
InChIInChI=1S/C18H18ClN3S2/c1-23-15-3-2-4-16-17(15)20-18(24-16)22-11-9-21(10-12-22)14-7-5-13(19)6-8-14/h2-8H,9-12H2,1H3
InChIKeyZDDIMENRTQDGKA-UHFFFAOYSA-N
MW375.95 g/mol
LogP5.00
Rot. Bonds3

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

2-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylsulfanyl-1,3-benzothiazole (PubChem CID 121081796) has the molecular formula C18H18ClN3S2 and a molecular weight of 375.95 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylsulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylsulfanyl-1,3-benzothiazole
PubChem CID121081796
Molecular FormulaC18H18ClN3S2
Molecular Weight375.95 g/mol
Exact Mass375.06
IUPAC Name2-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylsulfanyl-1,3-benzothiazole
SMILESCSc1cccc2sc(N3CCN(c4ccc(Cl)cc4)CC3)nc12
InChIInChI=1S/C18H18ClN3S2/c1-23-15-3-2-4-16-17(15)20-18(24-16)22-11-9-21(10-12-22)14-7-5-13(19)6-8-14/h2-8H,9-12H2,1H3
InChIKeyZDDIMENRTQDGKA-UHFFFAOYSA-N
XLogP5.00
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.95
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4,7-dimethyl-2-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941501
4-methylsulfanyl-2-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941483
(5-chlorothiophen-2-yl)-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 8702580
2-chloro-4-methylsulfanyl-1,3-benzothiazole
CID 70371093
N-(3-chlorophenyl)-4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide
CID 121081279
[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16924152
2-[4-(4-chlorophenyl)piperazin-1-yl]-4,6-dimethyl-1,3-benzothiazole
CID 121081694
2-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-N-propan-2-ylpropanamide
CID 155975498
1,3-benzothiazol-2-yl-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25319372
1-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 41363046
2-[4-(4-chlorophenyl)piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole
CID 121081719
4-[1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperidin-3-yl]morpholine
CID 172901215

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylsulfanyl-1,3-benzothiazole?
The IUPAC name of 2-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylsulfanyl-1,3-benzothiazole (CID 121081796) is 2-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylsulfanyl-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylsulfanyl-1,3-benzothiazole?
The canonical SMILES for 2-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylsulfanyl-1,3-benzothiazole is CSc1cccc2sc(N3CCN(c4ccc(Cl)cc4)CC3)nc12.
What is the InChIKey of 2-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylsulfanyl-1,3-benzothiazole?
The InChIKey is ZDDIMENRTQDGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3S2/c1-23-15-3-2-4-16-17(15)20-18(24-16)22-11-9-21(10-12-22)14-7-5-13(19)6-8-14/h2-8H,9-12H2,1H3.
What are the key properties of 2-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylsulfanyl-1,3-benzothiazole?
2-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylsulfanyl-1,3-benzothiazole has a molecular weight of 375.95 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylsulfanyl-1,3-benzothiazole is sourced from PubChem (CID 121081796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).