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

C19H20ClN3S — CID 11725902

IUPAC2-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-1,3-benzothiazole
SMILESClc1ccc(CCN2CCN(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C19H20ClN3S/c20-16-7-5-15(6-8-16)9-10-22-11-13-23(14-12-22)19-21-17-3-1-2-4-18(17)24-19/h1-8H,9-14H2
InChIKeyXXISQWMRFRCRTL-UHFFFAOYSA-N
MW357.91 g/mol
LogP4.31
Rot. Bonds4

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

2-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 11725902) has the molecular formula C19H20ClN3S and a molecular weight of 357.91 g/mol. Its IUPAC name is 2-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID11725902
Molecular FormulaC19H20ClN3S
Molecular Weight357.91 g/mol
Exact Mass357.11
IUPAC Name2-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-1,3-benzothiazole
SMILESClc1ccc(CCN2CCN(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C19H20ClN3S/c20-16-7-5-15(6-8-16)9-10-22-11-13-23(14-12-22)19-21-17-3-1-2-4-18(17)24-19/h1-8H,9-14H2
InChIKeyXXISQWMRFRCRTL-UHFFFAOYSA-N
XLogP4.31
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.91
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-chloroethyl)piperazin-1-yl]-1,3-benzothiazole
CID 63392325
2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 1484927
2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-chlorophenyl)ethanone
CID 616020
3-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine
CID 60869878
2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole
CID 37101288
2-[3-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]phenoxy]acetic acid
CID 141170358
methyl 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propanoate
CID 78982803
2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-propylpiperazin-1-yl)ethanone;propane
CID 143404437
2-[4-[4-(6-chloro-3-methyl-2H-quinazolin-2-yl)butyl]piperazin-1-yl]-1,3-benzothiazole
CID 141121467
2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanamine
CID 82167648
2-[4-(2H-tetrazol-5-ylmethyl)piperazin-1-yl]-1,3-benzothiazole
CID 167895373
5-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-3-(4-chloro-2-pyridinyl)-1,2,4-thiadiazole
CID 71186524

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-1,3-benzothiazole (CID 11725902) is 2-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-1,3-benzothiazole is Clc1ccc(CCN2CCN(c3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of 2-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is XXISQWMRFRCRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3S/c20-16-7-5-15(6-8-16)9-10-22-11-13-23(14-12-22)19-21-17-3-1-2-4-18(17)24-19/h1-8H,9-14H2.
What are the key properties of 2-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-1,3-benzothiazole?
2-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 357.91 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 11725902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).