6-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one

C23H19N3OS2 — CID 9404501

IUPAC6-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one
SMILESCc1ccc(-c2csc(Cc3nc(-c4ccc5c(c4)CCC(=O)N5)cs3)n2)cc1
InChIInChI=1S/C23H19N3OS2/c1-14-2-4-15(5-3-14)19-12-28-22(25-19)11-23-26-20(13-29-23)17-6-8-18-16(10-17)7-9-21(27)24-18/h2-6,8,10,12-13H,7,9,11H2,1H3,(H,24,27)
InChIKeyQTHUZPBUXIHANV-UHFFFAOYSA-N
MW417.56 g/mol
LogP5.72
Rot. Bonds4

About 6-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one

6-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 9404501) has the molecular formula C23H19N3OS2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 6-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID9404501
Molecular FormulaC23H19N3OS2
Molecular Weight417.56 g/mol
Exact Mass417.10
IUPAC Name6-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one
SMILESCc1ccc(-c2csc(Cc3nc(-c4ccc5c(c4)CCC(=O)N5)cs3)n2)cc1
InChIInChI=1S/C23H19N3OS2/c1-14-2-4-15(5-3-14)19-12-28-22(25-19)11-23-26-20(13-29-23)17-6-8-18-16(10-17)7-9-21(27)24-18/h2-6,8,10,12-13H,7,9,11H2,1H3,(H,24,27)
InChIKeyQTHUZPBUXIHANV-UHFFFAOYSA-N
XLogP5.72
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.56
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one (CID 9404501) is 6-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one is Cc1ccc(-c2csc(Cc3nc(-c4ccc5c(c4)CCC(=O)N5)cs3)n2)cc1.
What is the InChIKey of 6-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is QTHUZPBUXIHANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3OS2/c1-14-2-4-15(5-3-14)19-12-28-22(25-19)11-23-26-20(13-29-23)17-6-8-18-16(10-17)7-9-21(27)24-18/h2-6,8,10,12-13H,7,9,11H2,1H3,(H,24,27).
What are the key properties of 6-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one?
6-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 417.56 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 9404501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).