methyl 4-[[3-[4-(3-fluoroanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate

C22H19FN2O4S2 — CID 4758412

IUPACmethyl 4-[[3-[4-(3-fluoroanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=C2SC(=S)N(CCCC(=O)Nc3cccc(F)c3)C2=O)cc1
InChIInChI=1S/C22H19FN2O4S2/c1-29-21(28)15-9-7-14(8-10-15)12-18-20(27)25(22(30)31-18)11-3-6-19(26)24-17-5-2-4-16(23)13-17/h2,4-5,7-10,12-13H,3,6,11H2,1H3,(H,24,26)
InChIKeyKYIQVWOPGWOCPN-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.23
Rot. Bonds7

About methyl 4-[[3-[4-(3-fluoroanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate

methyl 4-[[3-[4-(3-fluoroanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 4758412) has the molecular formula C22H19FN2O4S2 and a molecular weight of 458.54 g/mol. Its IUPAC name is methyl 4-[[3-[4-(3-fluoroanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[4-(3-fluoroanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
PubChem CID4758412
Molecular FormulaC22H19FN2O4S2
Molecular Weight458.54 g/mol
Exact Mass458.08
IUPAC Namemethyl 4-[[3-[4-(3-fluoroanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=C2SC(=S)N(CCCC(=O)Nc3cccc(F)c3)C2=O)cc1
InChIInChI=1S/C22H19FN2O4S2/c1-29-21(28)15-9-7-14(8-10-15)12-18-20(27)25(22(30)31-18)11-3-6-19(26)24-17-5-2-4-16(23)13-17/h2,4-5,7-10,12-13H,3,6,11H2,1H3,(H,24,26)
InChIKeyKYIQVWOPGWOCPN-UHFFFAOYSA-N
XLogP4.23
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.23
H-Bond Donors ≤ 51
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

4-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)butanamide
CID 1349426
N-(3-fluorophenyl)-6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 4759065
methyl 4-[[3-[6-(3-chloroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4759456
methyl 4-[(Z)-[3-(6-anilino-6-oxohexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 6203839
methyl 4-[(E)-[4-oxo-3-[4-oxo-4-(pyridin-3-ylamino)butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 1316086
4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)butanamide
CID 2894654
methyl 4-[(Z)-[3-[4-(naphthalen-1-ylamino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 6202980
4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-hydroxyphenyl)butanamide
CID 2770228
methyl 4-[[3-(4-methoxy-4-oxobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4758589
N-(3-bromophenyl)-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 2894967
methyl 4-[[3-[6-(4-ethoxycarbonylanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4759476
4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)butanamide
CID 16630112

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[4-(3-fluoroanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The IUPAC name of methyl 4-[[3-[4-(3-fluoroanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 4758412) is methyl 4-[[3-[4-(3-fluoroanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-[4-(3-fluoroanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-[4-(3-fluoroanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate is COC(=O)c1ccc(C=C2SC(=S)N(CCCC(=O)Nc3cccc(F)c3)C2=O)cc1.
What is the InChIKey of methyl 4-[[3-[4-(3-fluoroanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The InChIKey is KYIQVWOPGWOCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O4S2/c1-29-21(28)15-9-7-14(8-10-15)12-18-20(27)25(22(30)31-18)11-3-6-19(26)24-17-5-2-4-16(23)13-17/h2,4-5,7-10,12-13H,3,6,11H2,1H3,(H,24,26).
What are the key properties of methyl 4-[[3-[4-(3-fluoroanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?
methyl 4-[[3-[4-(3-fluoroanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 458.54 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[4-(3-fluoroanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 4758412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).