2-(2-chloro-6-phenylphenyl)imino-5-[(4-phenylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid

C33H21ClF3N3O3S — CID 173085597

IUPAC2-(2-chloro-6-phenylphenyl)imino-5-[(4-phenylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1N/C(=N/c2c(Cl)cccc2-c2ccccc2)SC1=Cc1ccc2nccc(-c3ccccc3)c2c1
InChIInChI=1S/C31H20ClN3OS.C2HF3O2/c32-26-13-7-12-24(22-10-5-2-6-11-22)29(26)34-31-35-30(36)28(37-31)19-20-14-15-27-25(18-20)23(16-17-33-27)21-8-3-1-4-9-21;3-2(4,5)1(6)7/h1-19H,(H,34,35,36);(H,6,7)
InChIKeyJUHFRCSNJXLCBK-UHFFFAOYSA-N
MW632.06 g/mol
LogP8.75
Rot. Bonds4

About 2-(2-chloro-6-phenylphenyl)imino-5-[(4-phenylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid

2-(2-chloro-6-phenylphenyl)imino-5-[(4-phenylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 173085597) has the molecular formula C33H21ClF3N3O3S and a molecular weight of 632.06 g/mol. Its IUPAC name is 2-(2-chloro-6-phenylphenyl)imino-5-[(4-phenylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2-chloro-6-phenylphenyl)imino-5-[(4-phenylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid
PubChem CID173085597
Molecular FormulaC33H21ClF3N3O3S
Molecular Weight632.06 g/mol
Exact Mass631.09
IUPAC Name2-(2-chloro-6-phenylphenyl)imino-5-[(4-phenylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1N/C(=N/c2c(Cl)cccc2-c2ccccc2)SC1=Cc1ccc2nccc(-c3ccccc3)c2c1
InChIInChI=1S/C31H20ClN3OS.C2HF3O2/c32-26-13-7-12-24(22-10-5-2-6-11-22)29(26)34-31-35-30(36)28(37-31)19-20-14-15-27-25(18-20)23(16-17-33-27)21-8-3-1-4-9-21;3-2(4,5)1(6)7/h1-19H,(H,34,35,36);(H,6,7)
InChIKeyJUHFRCSNJXLCBK-UHFFFAOYSA-N
XLogP8.75
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.06
LogP ≤ 58.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-6-phenylphenyl)imino-5-[(4-phenylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
CID 136594573
2-(2,6-dichlorophenyl)imino-5-[(4-phenylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
CID 136628070
(5E)-2-(2,6-dichlorophenyl)imino-5-[[4-(dimethylamino)quinolin-6-yl]methylidene]-1,3-thiazolidin-4-one
CID 135435341
(5Z)-2-(2,6-dichlorophenyl)imino-5-[(4-piperidin-1-ylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
CID 135435364
sodium;2-(2,6-dichlorophenyl)imino-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidin-4-one;hydride
CID 173098108
2-(2,6-dichlorophenyl)imino-5-[(4-piperazin-1-ylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
CID 136641671
6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carboxylic acid
CID 136623567
ethyl 4-chloro-6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carboxylate
CID 136642235
(5Z)-5-(cinnolin-6-ylmethylidene)-2-(2,6-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 135524001
2-(2-chloro-5-fluorophenyl)imino-5-[(4-thiophen-2-ylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
CID 136623583
6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,2,4-benzotriazine-3-carboxylic acid
CID 136648427
6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethyl-4-pyridin-4-ylquinoline-3-carboxylic acid
CID 173085863

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-phenylphenyl)imino-5-[(4-phenylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(2-chloro-6-phenylphenyl)imino-5-[(4-phenylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid (CID 173085597) is 2-(2-chloro-6-phenylphenyl)imino-5-[(4-phenylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(2-chloro-6-phenylphenyl)imino-5-[(4-phenylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2-chloro-6-phenylphenyl)imino-5-[(4-phenylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1N/C(=N/c2c(Cl)cccc2-c2ccccc2)SC1=Cc1ccc2nccc(-c3ccccc3)c2c1.
What is the InChIKey of 2-(2-chloro-6-phenylphenyl)imino-5-[(4-phenylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is JUHFRCSNJXLCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20ClN3OS.C2HF3O2/c32-26-13-7-12-24(22-10-5-2-6-11-22)29(26)34-31-35-30(36)28(37-31)19-20-14-15-27-25(18-20)23(16-17-33-27)21-8-3-1-4-9-21;3-2(4,5)1(6)7/h1-19H,(H,34,35,36);(H,6,7).
What are the key properties of 2-(2-chloro-6-phenylphenyl)imino-5-[(4-phenylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid?
2-(2-chloro-6-phenylphenyl)imino-5-[(4-phenylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 632.06 g/mol, XLogP of 8.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-phenylphenyl)imino-5-[(4-phenylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173085597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).