2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4,7-dichloro-1,3-benzothiazole

C19H15Cl2N3S2 — CID 16857565

IUPAC2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4,7-dichloro-1,3-benzothiazole
SMILESClc1ccc(Cl)c2sc(N3CCC(c4nc5ccccc5s4)CC3)nc12
InChIInChI=1S/C19H15Cl2N3S2/c20-12-5-6-13(21)17-16(12)23-19(26-17)24-9-7-11(8-10-24)18-22-14-3-1-2-4-15(14)25-18/h1-6,11H,7-10H2
InChIKeySMHDAFZLTGYIDX-UHFFFAOYSA-N
MW420.39 g/mol
LogP6.60
Rot. Bonds2

About 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4,7-dichloro-1,3-benzothiazole

2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4,7-dichloro-1,3-benzothiazole (PubChem CID 16857565) has the molecular formula C19H15Cl2N3S2 and a molecular weight of 420.39 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4,7-dichloro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4,7-dichloro-1,3-benzothiazole
PubChem CID16857565
Molecular FormulaC19H15Cl2N3S2
Molecular Weight420.39 g/mol
Exact Mass419.01
IUPAC Name2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4,7-dichloro-1,3-benzothiazole
SMILESClc1ccc(Cl)c2sc(N3CCC(c4nc5ccccc5s4)CC3)nc12
InChIInChI=1S/C19H15Cl2N3S2/c20-12-5-6-13(21)17-16(12)23-19(26-17)24-9-7-11(8-10-24)18-22-14-3-1-2-4-15(14)25-18/h1-6,11H,7-10H2
InChIKeySMHDAFZLTGYIDX-UHFFFAOYSA-N
XLogP6.60
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.39
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-7-chloro-4-methoxy-1,3-benzothiazole
CID 16857573
2-[4-(2,3,4,5,6-pentafluorophenyl)piperidin-1-yl]-1,3-benzothiazole
CID 175245982
2-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 1430712
2-[1-(2-nitrophenyl)piperidin-4-yl]-1,3-benzothiazole
CID 7922983
1,3-benzothiazol-2-yl-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 26843285
(E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 9218753
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
4-(1,3-benzothiazol-2-yl)cyclohexan-1-one
CID 116999899
2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-chlorobenzoic acid
CID 136550076
2-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-1,3-benzothiazole
CID 3223430
2-[1-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-5-cyclopropyl-1,3,4-oxadiazole
CID 155975143
4,7-dichloro-2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941368

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4,7-dichloro-1,3-benzothiazole?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4,7-dichloro-1,3-benzothiazole (CID 16857565) is 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4,7-dichloro-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4,7-dichloro-1,3-benzothiazole?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4,7-dichloro-1,3-benzothiazole is Clc1ccc(Cl)c2sc(N3CCC(c4nc5ccccc5s4)CC3)nc12.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4,7-dichloro-1,3-benzothiazole?
The InChIKey is SMHDAFZLTGYIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N3S2/c20-12-5-6-13(21)17-16(12)23-19(26-17)24-9-7-11(8-10-24)18-22-14-3-1-2-4-15(14)25-18/h1-6,11H,7-10H2.
What are the key properties of 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4,7-dichloro-1,3-benzothiazole?
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4,7-dichloro-1,3-benzothiazole has a molecular weight of 420.39 g/mol, XLogP of 6.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4,7-dichloro-1,3-benzothiazole is sourced from PubChem (CID 16857565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).