3-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-7-phenyl-1,6,7,8-tetrahydroquinoline-2,5-dione

C25H19ClN2O2S — CID 15988581

IUPAC3-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-7-phenyl-1,6,7,8-tetrahydroquinoline-2,5-dione
SMILESCc1sc(-c2cc3c([nH]c2=O)CC(c2ccccc2)CC3=O)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C25H19ClN2O2S/c1-14-23(16-7-9-18(26)10-8-16)28-25(31-14)20-13-19-21(27-24(20)30)11-17(12-22(19)29)15-5-3-2-4-6-15/h2-10,13,17H,11-12H2,1H3,(H,27,30)
InChIKeyKZGSVGACIURFJC-UHFFFAOYSA-N
MW446.96 g/mol
LogP6.04
Rot. Bonds3

About 3-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-7-phenyl-1,6,7,8-tetrahydroquinoline-2,5-dione

3-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-7-phenyl-1,6,7,8-tetrahydroquinoline-2,5-dione (PubChem CID 15988581) has the molecular formula C25H19ClN2O2S and a molecular weight of 446.96 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-7-phenyl-1,6,7,8-tetrahydroquinoline-2,5-dione.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-7-phenyl-1,6,7,8-tetrahydroquinoline-2,5-dione
PubChem CID15988581
Molecular FormulaC25H19ClN2O2S
Molecular Weight446.96 g/mol
Exact Mass446.09
IUPAC Name3-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-7-phenyl-1,6,7,8-tetrahydroquinoline-2,5-dione
SMILESCc1sc(-c2cc3c([nH]c2=O)CC(c2ccccc2)CC3=O)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C25H19ClN2O2S/c1-14-23(16-7-9-18(26)10-8-16)28-25(31-14)20-13-19-21(27-24(20)30)11-17(12-22(19)29)15-5-3-2-4-6-15/h2-10,13,17H,11-12H2,1H3,(H,27,30)
InChIKeyKZGSVGACIURFJC-UHFFFAOYSA-N
XLogP6.04
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.96
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-7-phenyl-1,6,7,8-tetrahydroquinoline-2,5-dione?
The IUPAC name of 3-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-7-phenyl-1,6,7,8-tetrahydroquinoline-2,5-dione (CID 15988581) is 3-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-7-phenyl-1,6,7,8-tetrahydroquinoline-2,5-dione.
What is the SMILES notation for 3-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-7-phenyl-1,6,7,8-tetrahydroquinoline-2,5-dione?
The canonical SMILES for 3-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-7-phenyl-1,6,7,8-tetrahydroquinoline-2,5-dione is Cc1sc(-c2cc3c([nH]c2=O)CC(c2ccccc2)CC3=O)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-7-phenyl-1,6,7,8-tetrahydroquinoline-2,5-dione?
The InChIKey is KZGSVGACIURFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O2S/c1-14-23(16-7-9-18(26)10-8-16)28-25(31-14)20-13-19-21(27-24(20)30)11-17(12-22(19)29)15-5-3-2-4-6-15/h2-10,13,17H,11-12H2,1H3,(H,27,30).
What are the key properties of 3-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-7-phenyl-1,6,7,8-tetrahydroquinoline-2,5-dione?
3-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-7-phenyl-1,6,7,8-tetrahydroquinoline-2,5-dione has a molecular weight of 446.96 g/mol, XLogP of 6.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-7-phenyl-1,6,7,8-tetrahydroquinoline-2,5-dione is sourced from PubChem (CID 15988581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).