5-[[4-(4-chlorophenyl)-1,2,2,4-tetramethyl-3H-quinolin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C23H23ClN2OS2 — CID 171326113

IUPAC5-[[4-(4-chlorophenyl)-1,2,2,4-tetramethyl-3H-quinolin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1c2ccc(C=C3SC(=S)NC3=O)cc2C(C)(c2ccc(Cl)cc2)CC1(C)C
InChIInChI=1S/C23H23ClN2OS2/c1-22(2)13-23(3,15-6-8-16(24)9-7-15)17-11-14(5-10-18(17)26(22)4)12-19-20(27)25-21(28)29-19/h5-12H,13H2,1-4H3,(H,25,27,28)
InChIKeyAMAOQLZBSLYLFF-UHFFFAOYSA-N
MW443.04 g/mol
LogP5.75
Rot. Bonds2

About 5-[[4-(4-chlorophenyl)-1,2,2,4-tetramethyl-3H-quinolin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[4-(4-chlorophenyl)-1,2,2,4-tetramethyl-3H-quinolin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 171326113) has the molecular formula C23H23ClN2OS2 and a molecular weight of 443.04 g/mol. Its IUPAC name is 5-[[4-(4-chlorophenyl)-1,2,2,4-tetramethyl-3H-quinolin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[4-(4-chlorophenyl)-1,2,2,4-tetramethyl-3H-quinolin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID171326113
Molecular FormulaC23H23ClN2OS2
Molecular Weight443.04 g/mol
Exact Mass442.09
IUPAC Name5-[[4-(4-chlorophenyl)-1,2,2,4-tetramethyl-3H-quinolin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1c2ccc(C=C3SC(=S)NC3=O)cc2C(C)(c2ccc(Cl)cc2)CC1(C)C
InChIInChI=1S/C23H23ClN2OS2/c1-22(2)13-23(3,15-6-8-16(24)9-7-15)17-11-14(5-10-18(17)26(22)4)12-19-20(27)25-21(28)29-19/h5-12H,13H2,1-4H3,(H,25,27,28)
InChIKeyAMAOQLZBSLYLFF-UHFFFAOYSA-N
XLogP5.75
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.04
LogP ≤ 55.75
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': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(10-methylphenothiazin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6306761
(5Z)-5-[(2,5-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6243032
(5E)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1241126
[2-methoxy-5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 2178097
(5Z)-5-[[4-(3,4-difluorophenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 25067908
(5E)-5-[[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 70689153
4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde
CID 6993416
(5Z)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1207359
[2-bromo-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 2929837
(5Z)-5-[[3-(3,5-dimethylphenyl)-4-methylphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 118069686
(5E)-5-[[4-(4-methylphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71570691
N-(4-chlorophenyl)-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 10477887

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-chlorophenyl)-1,2,2,4-tetramethyl-3H-quinolin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[4-(4-chlorophenyl)-1,2,2,4-tetramethyl-3H-quinolin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 171326113) is 5-[[4-(4-chlorophenyl)-1,2,2,4-tetramethyl-3H-quinolin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[4-(4-chlorophenyl)-1,2,2,4-tetramethyl-3H-quinolin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[4-(4-chlorophenyl)-1,2,2,4-tetramethyl-3H-quinolin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CN1c2ccc(C=C3SC(=S)NC3=O)cc2C(C)(c2ccc(Cl)cc2)CC1(C)C.
What is the InChIKey of 5-[[4-(4-chlorophenyl)-1,2,2,4-tetramethyl-3H-quinolin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is AMAOQLZBSLYLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2OS2/c1-22(2)13-23(3,15-6-8-16(24)9-7-15)17-11-14(5-10-18(17)26(22)4)12-19-20(27)25-21(28)29-19/h5-12H,13H2,1-4H3,(H,25,27,28).
What are the key properties of 5-[[4-(4-chlorophenyl)-1,2,2,4-tetramethyl-3H-quinolin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[4-(4-chlorophenyl)-1,2,2,4-tetramethyl-3H-quinolin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 443.04 g/mol, XLogP of 5.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-chlorophenyl)-1,2,2,4-tetramethyl-3H-quinolin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 171326113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).