7-(4-methoxyphenyl)-1-(2-methylphenyl)-3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinoline-2,5-dione

C32H25N3O5S — CID 15988632

IUPAC7-(4-methoxyphenyl)-1-(2-methylphenyl)-3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinoline-2,5-dione
SMILESCOc1ccc(C2CC(=O)c3cc(-c4nc(-c5cccc([N+](=O)[O-])c5)cs4)c(=O)n(-c4ccccc4C)c3C2)cc1
InChIInChI=1S/C32H25N3O5S/c1-19-6-3-4-9-28(19)34-29-15-22(20-10-12-24(40-2)13-11-20)16-30(36)25(29)17-26(32(34)37)31-33-27(18-41-31)21-7-5-8-23(14-21)35(38)39/h3-14,17-18,22H,15-16H2,1-2H3
InChIKeyMTFWHXCATQYTSN-UHFFFAOYSA-N
MW563.64 g/mol
LogP6.77
Rot. Bonds6

About 7-(4-methoxyphenyl)-1-(2-methylphenyl)-3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinoline-2,5-dione

7-(4-methoxyphenyl)-1-(2-methylphenyl)-3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinoline-2,5-dione (PubChem CID 15988632) has the molecular formula C32H25N3O5S and a molecular weight of 563.64 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)-1-(2-methylphenyl)-3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinoline-2,5-dione.

Molecular Properties

Compound Name7-(4-methoxyphenyl)-1-(2-methylphenyl)-3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinoline-2,5-dione
PubChem CID15988632
Molecular FormulaC32H25N3O5S
Molecular Weight563.64 g/mol
Exact Mass563.15
IUPAC Name7-(4-methoxyphenyl)-1-(2-methylphenyl)-3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinoline-2,5-dione
SMILESCOc1ccc(C2CC(=O)c3cc(-c4nc(-c5cccc([N+](=O)[O-])c5)cs4)c(=O)n(-c4ccccc4C)c3C2)cc1
InChIInChI=1S/C32H25N3O5S/c1-19-6-3-4-9-28(19)34-29-15-22(20-10-12-24(40-2)13-11-20)16-30(36)25(29)17-26(32(34)37)31-33-27(18-41-31)21-7-5-8-23(14-21)35(38)39/h3-14,17-18,22H,15-16H2,1-2H3
InChIKeyMTFWHXCATQYTSN-UHFFFAOYSA-N
XLogP6.77
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.64
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxyphenyl)-1-(2-methylphenyl)-3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinoline-2,5-dione?
The IUPAC name of 7-(4-methoxyphenyl)-1-(2-methylphenyl)-3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinoline-2,5-dione (CID 15988632) is 7-(4-methoxyphenyl)-1-(2-methylphenyl)-3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinoline-2,5-dione.
What is the SMILES notation for 7-(4-methoxyphenyl)-1-(2-methylphenyl)-3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinoline-2,5-dione?
The canonical SMILES for 7-(4-methoxyphenyl)-1-(2-methylphenyl)-3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinoline-2,5-dione is COc1ccc(C2CC(=O)c3cc(-c4nc(-c5cccc([N+](=O)[O-])c5)cs4)c(=O)n(-c4ccccc4C)c3C2)cc1.
What is the InChIKey of 7-(4-methoxyphenyl)-1-(2-methylphenyl)-3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinoline-2,5-dione?
The InChIKey is MTFWHXCATQYTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N3O5S/c1-19-6-3-4-9-28(19)34-29-15-22(20-10-12-24(40-2)13-11-20)16-30(36)25(29)17-26(32(34)37)31-33-27(18-41-31)21-7-5-8-23(14-21)35(38)39/h3-14,17-18,22H,15-16H2,1-2H3.
What are the key properties of 7-(4-methoxyphenyl)-1-(2-methylphenyl)-3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinoline-2,5-dione?
7-(4-methoxyphenyl)-1-(2-methylphenyl)-3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinoline-2,5-dione has a molecular weight of 563.64 g/mol, XLogP of 6.77, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxyphenyl)-1-(2-methylphenyl)-3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinoline-2,5-dione is sourced from PubChem (CID 15988632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).