4-(4-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole

C18H15ClN2S — CID 702908

IUPAC4-(4-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole
SMILESClc1ccc(-c2csc(N3CCc4ccccc4C3)n2)cc1
InChIInChI=1S/C18H15ClN2S/c19-16-7-5-14(6-8-16)17-12-22-18(20-17)21-10-9-13-3-1-2-4-15(13)11-21/h1-8,12H,9-11H2
InChIKeyJYRVEIIBDQITON-UHFFFAOYSA-N
MW326.85 g/mol
LogP5.03
Rot. Bonds2

About 4-(4-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole

4-(4-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole (PubChem CID 702908) has the molecular formula C18H15ClN2S and a molecular weight of 326.85 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole
PubChem CID702908
Molecular FormulaC18H15ClN2S
Molecular Weight326.85 g/mol
Exact Mass326.06
IUPAC Name4-(4-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole
SMILESClc1ccc(-c2csc(N3CCc4ccccc4C3)n2)cc1
InChIInChI=1S/C18H15ClN2S/c19-16-7-5-14(6-8-16)17-12-22-18(20-17)21-10-9-13-3-1-2-4-15(13)11-21/h1-8,12H,9-11H2
InChIKeyJYRVEIIBDQITON-UHFFFAOYSA-N
XLogP5.03
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.85
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole?
The IUPAC name of 4-(4-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole (CID 702908) is 4-(4-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole?
The canonical SMILES for 4-(4-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole is Clc1ccc(-c2csc(N3CCc4ccccc4C3)n2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole?
The InChIKey is JYRVEIIBDQITON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2S/c19-16-7-5-14(6-8-16)17-12-22-18(20-17)21-10-9-13-3-1-2-4-15(13)11-21/h1-8,12H,9-11H2.
What are the key properties of 4-(4-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole?
4-(4-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole has a molecular weight of 326.85 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole is sourced from PubChem (CID 702908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).