2-[(5Z)-5-[(2E)-2-(1-methylquinolin-4-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylphosphonic acid

C17H17N2O4PS2 — CID 59886039

IUPAC2-[(5Z)-5-[(2E)-2-(1-methylquinolin-4-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylphosphonic acid
SMILESCN1C=C/C(=C\C=C2/SC(=S)N(CCP(=O)(O)O)C2=O)c2ccccc21
InChIInChI=1S/C17H17N2O4PS2/c1-18-9-8-12(13-4-2-3-5-14(13)18)6-7-15-16(20)19(17(25)26-15)10-11-24(21,22)23/h2-9H,10-11H2,1H3,(H2,21,22,23)/b12-6+,15-7-
InChIKeyHSCFWQQUYRYKHI-XTXNDRQPSA-N
MW408.44 g/mol
LogP2.96
Rot. Bonds4

About 2-[(5Z)-5-[(2E)-2-(1-methylquinolin-4-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylphosphonic acid

2-[(5Z)-5-[(2E)-2-(1-methylquinolin-4-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylphosphonic acid (PubChem CID 59886039) has the molecular formula C17H17N2O4PS2 and a molecular weight of 408.44 g/mol. Its IUPAC name is 2-[(5Z)-5-[(2E)-2-(1-methylquinolin-4-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[(2E)-2-(1-methylquinolin-4-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylphosphonic acid
PubChem CID59886039
Molecular FormulaC17H17N2O4PS2
Molecular Weight408.44 g/mol
Exact Mass408.04
IUPAC Name2-[(5Z)-5-[(2E)-2-(1-methylquinolin-4-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylphosphonic acid
SMILESCN1C=C/C(=C\C=C2/SC(=S)N(CCP(=O)(O)O)C2=O)c2ccccc21
InChIInChI=1S/C17H17N2O4PS2/c1-18-9-8-12(13-4-2-3-5-14(13)18)6-7-15-16(20)19(17(25)26-15)10-11-24(21,22)23/h2-9H,10-11H2,1H3,(H2,21,22,23)/b12-6+,15-7-
InChIKeyHSCFWQQUYRYKHI-XTXNDRQPSA-N
XLogP2.96
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[(5Z)-5-[(2E)-2-(1-methylquinolin-4-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylphosphonic acid with MolForge

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Related Compounds

(5Z)-3-butyl-5-[(2E)-2-(1-ethylquinolin-4-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2259718
4-[2-(1-methylquinolin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
CID 101385220
5-[2-(1,3-dimethylbenzimidazol-2-ylidene)ethylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 76662131
(5E)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6989535
4-[(4Z)-4-[(4E)-4-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)butylidene]quinolin-1-yl]butane-1-sulfonic acid
CID 10143112
(5Z)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2306337
(5Z)-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-(iodomethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 149469123
2-[(5Z)-5-[(2Z)-2-(3-octadecyl-1,3-benzothiazol-2-ylidene)(213C)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 101267870
2-[(5E)-4-oxo-2-sulfanylidene-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-3-yl]acetate
CID 7912414
3-butyl-5-[2-(3-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3115038
5-benzylidene-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1322560
2-[4-oxo-2-sulfanylidene-5-[4-(1,3,3-trimethylindol-2-ylidene)but-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 59116320

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(2E)-2-(1-methylquinolin-4-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylphosphonic acid?
The IUPAC name of 2-[(5Z)-5-[(2E)-2-(1-methylquinolin-4-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylphosphonic acid (CID 59886039) is 2-[(5Z)-5-[(2E)-2-(1-methylquinolin-4-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[(5Z)-5-[(2E)-2-(1-methylquinolin-4-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylphosphonic acid?
The canonical SMILES for 2-[(5Z)-5-[(2E)-2-(1-methylquinolin-4-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylphosphonic acid is CN1C=C/C(=C\C=C2/SC(=S)N(CCP(=O)(O)O)C2=O)c2ccccc21.
What is the InChIKey of 2-[(5Z)-5-[(2E)-2-(1-methylquinolin-4-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylphosphonic acid?
The InChIKey is HSCFWQQUYRYKHI-XTXNDRQPSA-N. The full InChI is InChI=1S/C17H17N2O4PS2/c1-18-9-8-12(13-4-2-3-5-14(13)18)6-7-15-16(20)19(17(25)26-15)10-11-24(21,22)23/h2-9H,10-11H2,1H3,(H2,21,22,23)/b12-6+,15-7-.
What are the key properties of 2-[(5Z)-5-[(2E)-2-(1-methylquinolin-4-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylphosphonic acid?
2-[(5Z)-5-[(2E)-2-(1-methylquinolin-4-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylphosphonic acid has a molecular weight of 408.44 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(2E)-2-(1-methylquinolin-4-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylphosphonic acid is sourced from PubChem (CID 59886039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).