(5Z)-3-ethyl-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one

C26H31N3OS — CID 132670049

IUPAC(5Z)-3-ethyl-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2cc3c(cc2C)N(C)C(C)(C)CC3C)S/C1=N/c1ccccc1
InChIInChI=1S/C26H31N3OS/c1-7-29-24(30)23(31-25(29)27-20-11-9-8-10-12-20)15-19-14-21-18(3)16-26(4,5)28(6)22(21)13-17(19)2/h8-15,18H,7,16H2,1-6H3/b23-15-,27-25+
InChIKeyRRMWORPIGHMGPE-GOESLVMASA-N
MW433.62 g/mol
LogP6.34
Rot. Bonds3

About (5Z)-3-ethyl-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one

(5Z)-3-ethyl-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 132670049) has the molecular formula C26H31N3OS and a molecular weight of 433.62 g/mol. Its IUPAC name is (5Z)-3-ethyl-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-ethyl-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID132670049
Molecular FormulaC26H31N3OS
Molecular Weight433.62 g/mol
Exact Mass433.22
IUPAC Name(5Z)-3-ethyl-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2cc3c(cc2C)N(C)C(C)(C)CC3C)S/C1=N/c1ccccc1
InChIInChI=1S/C26H31N3OS/c1-7-29-24(30)23(31-25(29)27-20-11-9-8-10-12-20)15-19-14-21-18(3)16-26(4,5)28(6)22(21)13-17(19)2/h8-15,18H,7,16H2,1-6H3/b23-15-,27-25+
InChIKeyRRMWORPIGHMGPE-GOESLVMASA-N
XLogP6.34
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.62
LogP ≤ 56.34
H-Bond Donors ≤ 50
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)-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one
CID 132674318
(5E)-3-benzyl-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 50858734
(5E)-3-ethyl-5-[(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 50859588
(5Z)-5-[(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one
CID 132675409
(5Z)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one
CID 125043358
(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)-3-ethyl-2-(4-morpholin-4-ylphenyl)imino-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one
CID 99885957
(5Z)-3-ethyl-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 132654053
(5E)-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one
CID 50863184
4-[[(5E)-4-oxo-2-phenylimino-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]methyl]benzoic acid
CID 50862746
(5Z)-3-(2-methoxyethyl)-2-phenylimino-5-[(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
CID 132678761
(5E)-2-phenylimino-3-(pyridin-3-ylmethyl)-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
CID 50862731

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-ethyl-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-ethyl-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 132670049) is (5Z)-3-ethyl-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-ethyl-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-ethyl-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C/c2cc3c(cc2C)N(C)C(C)(C)CC3C)S/C1=N/c1ccccc1.
What is the InChIKey of (5Z)-3-ethyl-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is RRMWORPIGHMGPE-GOESLVMASA-N. The full InChI is InChI=1S/C26H31N3OS/c1-7-29-24(30)23(31-25(29)27-20-11-9-8-10-12-20)15-19-14-21-18(3)16-26(4,5)28(6)22(21)13-17(19)2/h8-15,18H,7,16H2,1-6H3/b23-15-,27-25+.
What are the key properties of (5Z)-3-ethyl-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
(5Z)-3-ethyl-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 433.62 g/mol, XLogP of 6.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-ethyl-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 132670049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).