1-[4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethanone

C23H25ClN2OS2 — CID 3435348

IUPAC1-[4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethanone
SMILESCC1(c2ccc(Cl)cc2)CC(C)(C)N(C(=O)CSC2=NCCS2)c2ccccc21
InChIInChI=1S/C23H25ClN2OS2/c1-22(2)15-23(3,16-8-10-17(24)11-9-16)18-6-4-5-7-19(18)26(22)20(27)14-29-21-25-12-13-28-21/h4-11H,12-15H2,1-3H3
InChIKeySPGPWZGNCAFRCU-UHFFFAOYSA-N
MW445.05 g/mol
LogP6.00
Rot. Bonds3

About 1-[4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethanone

1-[4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethanone (PubChem CID 3435348) has the molecular formula C23H25ClN2OS2 and a molecular weight of 445.05 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethanone
PubChem CID3435348
Molecular FormulaC23H25ClN2OS2
Molecular Weight445.05 g/mol
Exact Mass444.11
IUPAC Name1-[4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethanone
SMILESCC1(c2ccc(Cl)cc2)CC(C)(C)N(C(=O)CSC2=NCCS2)c2ccccc21
InChIInChI=1S/C23H25ClN2OS2/c1-22(2)15-23(3,16-8-10-17(24)11-9-16)18-6-4-5-7-19(18)26(22)20(27)14-29-21-25-12-13-28-21/h4-11H,12-15H2,1-3H3
InChIKeySPGPWZGNCAFRCU-UHFFFAOYSA-N
XLogP6.00
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.05
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethanone?
The IUPAC name of 1-[4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethanone (CID 3435348) is 1-[4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethanone.
What is the SMILES notation for 1-[4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethanone?
The canonical SMILES for 1-[4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethanone is CC1(c2ccc(Cl)cc2)CC(C)(C)N(C(=O)CSC2=NCCS2)c2ccccc21.
What is the InChIKey of 1-[4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethanone?
The InChIKey is SPGPWZGNCAFRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2OS2/c1-22(2)15-23(3,16-8-10-17(24)11-9-16)18-6-4-5-7-19(18)26(22)20(27)14-29-21-25-12-13-28-21/h4-11H,12-15H2,1-3H3.
What are the key properties of 1-[4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethanone?
1-[4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethanone has a molecular weight of 445.05 g/mol, XLogP of 6.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethanone is sourced from PubChem (CID 3435348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).