methyl 4-[5-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate

C23H14F3NO4S2 — CID 2921854

IUPACmethyl 4-[5-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C=C3SC(=S)N(c4cccc(C(F)(F)F)c4)C3=O)o2)cc1
InChIInChI=1S/C23H14F3NO4S2/c1-30-21(29)14-7-5-13(6-8-14)18-10-9-17(31-18)12-19-20(28)27(22(32)33-19)16-4-2-3-15(11-16)23(24,25)26/h2-12H,1H3
InChIKeyGLKQQWQCDXYZGD-UHFFFAOYSA-N
MW489.50 g/mol
LogP6.16
Rot. Bonds4

About methyl 4-[5-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate

methyl 4-[5-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 2921854) has the molecular formula C23H14F3NO4S2 and a molecular weight of 489.50 g/mol. Its IUPAC name is methyl 4-[5-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
PubChem CID2921854
Molecular FormulaC23H14F3NO4S2
Molecular Weight489.50 g/mol
Exact Mass489.03
IUPAC Namemethyl 4-[5-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C=C3SC(=S)N(c4cccc(C(F)(F)F)c4)C3=O)o2)cc1
InChIInChI=1S/C23H14F3NO4S2/c1-30-21(29)14-7-5-13(6-8-14)18-10-9-17(31-18)12-19-20(28)27(22(32)33-19)16-4-2-3-15(11-16)23(24,25)26/h2-12H,1H3
InChIKeyGLKQQWQCDXYZGD-UHFFFAOYSA-N
XLogP6.16
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.50
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 6264822
methyl 4-[5-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 50872206
(5Z)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351730
(5E)-5-[[5-(3-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 50871966
(5E)-3-methyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 2177207
butyl 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4762447
5-(furan-2-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 1356617
methyl 2-[5-[[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 1320890
5-[5-[(Z)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid
CID 126339786
2-[(5Z)-5-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 23474928
(5Z)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 1354925
(5E)-3-[(Z)-2-methoxypent-2-enyl]-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 143009595

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of methyl 4-[5-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (CID 2921854) is methyl 4-[5-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is COC(=O)c1ccc(-c2ccc(C=C3SC(=S)N(c4cccc(C(F)(F)F)c4)C3=O)o2)cc1.
What is the InChIKey of methyl 4-[5-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?
The InChIKey is GLKQQWQCDXYZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3NO4S2/c1-30-21(29)14-7-5-13(6-8-14)18-10-9-17(31-18)12-19-20(28)27(22(32)33-19)16-4-2-3-15(11-16)23(24,25)26/h2-12H,1H3.
What are the key properties of methyl 4-[5-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?
methyl 4-[5-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 489.50 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 2921854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).