2-[(5E)-4-oxo-2-sulfanylidene-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid

C19H22N2O3S2 — CID 99885892

IUPAC2-[(5E)-4-oxo-2-sulfanylidene-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid
SMILESC[C@@H]1CC(C)(C)N(C)c2ccc(/C=C3/SC(=S)N(CC(=O)O)C3=O)cc21
InChIInChI=1S/C19H22N2O3S2/c1-11-9-19(2,3)20(4)14-6-5-12(7-13(11)14)8-15-17(24)21(10-16(22)23)18(25)26-15/h5-8,11H,9-10H2,1-4H3,(H,22,23)/b15-8+/t11-/m1/s1
InChIKeyRKIQXARDWMMXQH-OXFWXOROSA-N
MW390.53 g/mol
LogP3.69
Rot. Bonds3

About 2-[(5E)-4-oxo-2-sulfanylidene-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-4-oxo-2-sulfanylidene-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 99885892) has the molecular formula C19H22N2O3S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 2-[(5E)-4-oxo-2-sulfanylidene-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5E)-4-oxo-2-sulfanylidene-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid
PubChem CID99885892
Molecular FormulaC19H22N2O3S2
Molecular Weight390.53 g/mol
Exact Mass390.11
IUPAC Name2-[(5E)-4-oxo-2-sulfanylidene-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid
SMILESC[C@@H]1CC(C)(C)N(C)c2ccc(/C=C3/SC(=S)N(CC(=O)O)C3=O)cc21
InChIInChI=1S/C19H22N2O3S2/c1-11-9-19(2,3)20(4)14-6-5-12(7-13(11)14)8-15-17(24)21(10-16(22)23)18(25)26-15/h5-8,11H,9-10H2,1-4H3,(H,22,23)/b15-8+/t11-/m1/s1
InChIKeyRKIQXARDWMMXQH-OXFWXOROSA-N
XLogP3.69
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethyl 2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 50858230
propan-2-yl 2-[(5E)-2,4-dioxo-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 132665042
(5Z)-3-benzyl-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 99885879
(5Z)-3-benzyl-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 132662838
(5E)-3-prop-2-enyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
CID 50862307
N-(3,4-dimethylphenyl)-2-[(5Z)-2,4-dioxo-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 99885848
(5Z)-3-phenyl-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 132659674
2-[(5E)-4-oxo-5-[(4-propyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 118668667
2-[(5E)-2,4-dioxo-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 50858507
2-[5-[(1-ethyl-2-methyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 123958249
(5E)-3-[(3-methylphenyl)methyl]-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 50858631
(5E)-3-methyl-2-phenylimino-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
CID 50858154

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-4-oxo-2-sulfanylidene-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5E)-4-oxo-2-sulfanylidene-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid (CID 99885892) is 2-[(5E)-4-oxo-2-sulfanylidene-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5E)-4-oxo-2-sulfanylidene-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5E)-4-oxo-2-sulfanylidene-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid is C[C@@H]1CC(C)(C)N(C)c2ccc(/C=C3/SC(=S)N(CC(=O)O)C3=O)cc21.
What is the InChIKey of 2-[(5E)-4-oxo-2-sulfanylidene-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is RKIQXARDWMMXQH-OXFWXOROSA-N. The full InChI is InChI=1S/C19H22N2O3S2/c1-11-9-19(2,3)20(4)14-6-5-12(7-13(11)14)8-15-17(24)21(10-16(22)23)18(25)26-15/h5-8,11H,9-10H2,1-4H3,(H,22,23)/b15-8+/t11-/m1/s1.
What are the key properties of 2-[(5E)-4-oxo-2-sulfanylidene-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid?
2-[(5E)-4-oxo-2-sulfanylidene-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 390.53 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-4-oxo-2-sulfanylidene-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 99885892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).