(5Z)-5-[[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one

C26H31N3OS — CID 137060747

IUPAC(5Z)-5-[[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCCN1c2cc(C)c(/C=C3\S/C(=N/c4cccc(C)c4)NC3=O)cc2[C@H](C)CC1(C)C
InChIInChI=1S/C26H31N3OS/c1-7-29-22-12-17(3)19(13-21(22)18(4)15-26(29,5)6)14-23-24(30)28-25(31-23)27-20-10-8-9-16(2)11-20/h8-14,18H,7,15H2,1-6H3,(H,27,28,30)/b23-14-/t18-/m1/s1
InChIKeyANRPFUXEHRCXCT-NLKUQUHMSA-N
MW433.62 g/mol
LogP6.31
Rot. Bonds3

About (5Z)-5-[[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137060747) has the molecular formula C26H31N3OS and a molecular weight of 433.62 g/mol. Its IUPAC name is (5Z)-5-[[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID137060747
Molecular FormulaC26H31N3OS
Molecular Weight433.62 g/mol
Exact Mass433.22
IUPAC Name(5Z)-5-[[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCCN1c2cc(C)c(/C=C3\S/C(=N/c4cccc(C)c4)NC3=O)cc2[C@H](C)CC1(C)C
InChIInChI=1S/C26H31N3OS/c1-7-29-22-12-17(3)19(13-21(22)18(4)15-26(29,5)6)14-23-24(30)28-25(31-23)27-20-10-8-9-16(2)11-20/h8-14,18H,7,15H2,1-6H3,(H,27,28,30)/b23-14-/t18-/m1/s1
InChIKeyANRPFUXEHRCXCT-NLKUQUHMSA-N
XLogP6.31
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.62
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5Z)-5-[[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one with MolForge

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Related Compounds

(5Z)-2-phenylimino-5-[(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
CID 137268614
(5Z)-2-(3,4-dimethylphenyl)imino-5-[[(4S)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one
CID 136827258
(5E)-5-[[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 124649199
(5Z)-2-(2,3-dichlorophenyl)imino-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
CID 137268587
(5Z)-2-(2,3-dichlorophenyl)imino-5-[[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one
CID 136831730
(5E)-3-benzyl-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 50860777
(5Z)-2-(2,4-dimethylphenyl)imino-5-[[(4S)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one
CID 136831889
(5Z)-2-(4-ethylphenyl)imino-5-[[(4S)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one
CID 136831774
(5Z)-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 50862557
(5E)-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 132676271
2-(3-methylphenyl)imino-5-[(2-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135486627
(5Z)-2-(2,3-dichlorophenyl)imino-5-[[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one
CID 137060731

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one (CID 137060747) is (5Z)-5-[[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one is CCN1c2cc(C)c(/C=C3\S/C(=N/c4cccc(C)c4)NC3=O)cc2[C@H](C)CC1(C)C.
What is the InChIKey of (5Z)-5-[[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is ANRPFUXEHRCXCT-NLKUQUHMSA-N. The full InChI is InChI=1S/C26H31N3OS/c1-7-29-22-12-17(3)19(13-21(22)18(4)15-26(29,5)6)14-23-24(30)28-25(31-23)27-20-10-8-9-16(2)11-20/h8-14,18H,7,15H2,1-6H3,(H,27,28,30)/b23-14-/t18-/m1/s1.
What are the key properties of (5Z)-5-[[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one?
(5Z)-5-[[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 433.62 g/mol, XLogP of 6.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137060747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).