(5Z)-2-(2,4-dimethylphenyl)imino-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one

C25H29N3OS — CID 136831708

IUPAC(5Z)-2-(2,4-dimethylphenyl)imino-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2\NC(=O)/C(=C/c3ccc4c(c3)[C@@H](C)CC(C)(C)N4C)S2)c(C)c1
InChIInChI=1S/C25H29N3OS/c1-15-7-9-20(16(2)11-15)26-24-27-23(29)22(30-24)13-18-8-10-21-19(12-18)17(3)14-25(4,5)28(21)6/h7-13,17H,14H2,1-6H3,(H,26,27,29)/b22-13-/t17-/m0/s1
InChIKeyWBQWVSAENSMIKC-RIWZNOJBSA-N
MW419.59 g/mol
LogP5.92
Rot. Bonds2

About (5Z)-2-(2,4-dimethylphenyl)imino-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(2,4-dimethylphenyl)imino-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 136831708) has the molecular formula C25H29N3OS and a molecular weight of 419.59 g/mol. Its IUPAC name is (5Z)-2-(2,4-dimethylphenyl)imino-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(2,4-dimethylphenyl)imino-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one
PubChem CID136831708
Molecular FormulaC25H29N3OS
Molecular Weight419.59 g/mol
Exact Mass419.20
IUPAC Name(5Z)-2-(2,4-dimethylphenyl)imino-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2\NC(=O)/C(=C/c3ccc4c(c3)[C@@H](C)CC(C)(C)N4C)S2)c(C)c1
InChIInChI=1S/C25H29N3OS/c1-15-7-9-20(16(2)11-15)26-24-27-23(29)22(30-24)13-18-8-10-21-19(12-18)17(3)14-25(4,5)28(21)6/h7-13,17H,14H2,1-6H3,(H,26,27,29)/b22-13-/t17-/m0/s1
InChIKeyWBQWVSAENSMIKC-RIWZNOJBSA-N
XLogP5.92
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.59
LogP ≤ 55.92
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'}

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Related Compounds

(5Z)-2-(2-methylphenyl)imino-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
CID 137268542
(5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one
CID 136831710
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one
CID 136831712
(5Z)-2-(2,3-dichlorophenyl)imino-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one
CID 136831698
(5Z)-2-(2-methylphenyl)imino-5-[[(4R)-2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one
CID 136827282
(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)-5-[(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137267511
(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
N-(2,4-dimethylphenyl)-1-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methanimine
CID 50858531
(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
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135766066

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(2,4-dimethylphenyl)imino-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(2,4-dimethylphenyl)imino-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one (CID 136831708) is (5Z)-2-(2,4-dimethylphenyl)imino-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(2,4-dimethylphenyl)imino-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(2,4-dimethylphenyl)imino-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one is Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccc4c(c3)[C@@H](C)CC(C)(C)N4C)S2)c(C)c1.
What is the InChIKey of (5Z)-2-(2,4-dimethylphenyl)imino-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is WBQWVSAENSMIKC-RIWZNOJBSA-N. The full InChI is InChI=1S/C25H29N3OS/c1-15-7-9-20(16(2)11-15)26-24-27-23(29)22(30-24)13-18-8-10-21-19(12-18)17(3)14-25(4,5)28(21)6/h7-13,17H,14H2,1-6H3,(H,26,27,29)/b22-13-/t17-/m0/s1.
What are the key properties of (5Z)-2-(2,4-dimethylphenyl)imino-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(2,4-dimethylphenyl)imino-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 419.59 g/mol, XLogP of 5.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(2,4-dimethylphenyl)imino-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 136831708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).