2-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]-1,3-benzothiazole

C22H14Cl2N2S — CID 126198149

IUPAC2-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]-1,3-benzothiazole
SMILESClc1ccc(Cn2cc(-c3nc4ccccc4s3)c3ccccc32)c(Cl)c1
InChIInChI=1S/C22H14Cl2N2S/c23-15-10-9-14(18(24)11-15)12-26-13-17(16-5-1-3-7-20(16)26)22-25-19-6-2-4-8-21(19)27-22/h1-11,13H,12H2
InChIKeyQJRPPHIYCLEFSI-UHFFFAOYSA-N
MW409.34 g/mol
LogP7.27
Rot. Bonds3

About 2-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]-1,3-benzothiazole

2-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]-1,3-benzothiazole (PubChem CID 126198149) has the molecular formula C22H14Cl2N2S and a molecular weight of 409.34 g/mol. Its IUPAC name is 2-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]-1,3-benzothiazole
PubChem CID126198149
Molecular FormulaC22H14Cl2N2S
Molecular Weight409.34 g/mol
Exact Mass408.03
IUPAC Name2-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]-1,3-benzothiazole
SMILESClc1ccc(Cn2cc(-c3nc4ccccc4s3)c3ccccc32)c(Cl)c1
InChIInChI=1S/C22H14Cl2N2S/c23-15-10-9-14(18(24)11-15)12-26-13-17(16-5-1-3-7-20(16)26)22-25-19-6-2-4-8-21(19)27-22/h1-11,13H,12H2
InChIKeyQJRPPHIYCLEFSI-UHFFFAOYSA-N
XLogP7.27
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.34
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 3647356
[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methyl-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]diazene
CID 123398743
2-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-benzothiazole
CID 126272669
2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-benzothiazole
CID 91678634
(1R)-N-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methyl]-1-phenylbutan-1-amine
CID 41448973
2-[5-(2,4-dichlorophenyl)furan-2-yl]-1,3-benzothiazole
CID 16649177
1-[2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylamino]ethylamino]propan-2-ol
CID 17159719
1-(1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenyl)-N-methylethanamine
CID 43314686
(E)-2-(1-benzylbenzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 126339698
2-(1H-benzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 2849770
2-[3-[3-(3-chlorophenyl)phenyl]phenyl]-1,3-benzothiazole
CID 169291592
[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]-(furan-2-yl)methanone
CID 21373665

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]-1,3-benzothiazole?
The IUPAC name of 2-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]-1,3-benzothiazole (CID 126198149) is 2-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]-1,3-benzothiazole is Clc1ccc(Cn2cc(-c3nc4ccccc4s3)c3ccccc32)c(Cl)c1.
What is the InChIKey of 2-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]-1,3-benzothiazole?
The InChIKey is QJRPPHIYCLEFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2N2S/c23-15-10-9-14(18(24)11-15)12-26-13-17(16-5-1-3-7-20(16)26)22-25-19-6-2-4-8-21(19)27-22/h1-11,13H,12H2.
What are the key properties of 2-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]-1,3-benzothiazole?
2-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]-1,3-benzothiazole has a molecular weight of 409.34 g/mol, XLogP of 7.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]-1,3-benzothiazole is sourced from PubChem (CID 126198149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).