methyl 4-[(E)-[4-oxo-3-[4-oxo-4-(pyridin-3-ylamino)butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate

C21H19N3O4S2 — CID 1316086

IUPACmethyl 4-[(E)-[4-oxo-3-[4-oxo-4-(pyridin-3-ylamino)butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3cccnc3)C2=O)cc1
InChIInChI=1S/C21H19N3O4S2/c1-28-20(27)15-8-6-14(7-9-15)12-17-19(26)24(21(29)30-17)11-3-5-18(25)23-16-4-2-10-22-13-16/h2,4,6-10,12-13H,3,5,11H2,1H3,(H,23,25)/b17-12+
InChIKeyBPBPXHFINDVGNI-SFQUDFHCSA-N
MW441.53 g/mol
LogP3.49
Rot. Bonds7

About methyl 4-[(E)-[4-oxo-3-[4-oxo-4-(pyridin-3-ylamino)butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate

methyl 4-[(E)-[4-oxo-3-[4-oxo-4-(pyridin-3-ylamino)butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 1316086) has the molecular formula C21H19N3O4S2 and a molecular weight of 441.53 g/mol. Its IUPAC name is methyl 4-[(E)-[4-oxo-3-[4-oxo-4-(pyridin-3-ylamino)butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-[4-oxo-3-[4-oxo-4-(pyridin-3-ylamino)butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
PubChem CID1316086
Molecular FormulaC21H19N3O4S2
Molecular Weight441.53 g/mol
Exact Mass441.08
IUPAC Namemethyl 4-[(E)-[4-oxo-3-[4-oxo-4-(pyridin-3-ylamino)butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3cccnc3)C2=O)cc1
InChIInChI=1S/C21H19N3O4S2/c1-28-20(27)15-8-6-14(7-9-15)12-17-19(26)24(21(29)30-17)11-3-5-18(25)23-16-4-2-10-22-13-16/h2,4,6-10,12-13H,3,5,11H2,1H3,(H,23,25)/b17-12+
InChIKeyBPBPXHFINDVGNI-SFQUDFHCSA-N
XLogP3.49
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

methyl 4-[(Z)-[3-(6-anilino-6-oxohexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 6203839
methyl 4-[[3-[4-(3-fluoroanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4758412
methyl 4-[[3-[6-(3-chloroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4759456
methyl 4-[[3-(4-methoxy-4-oxobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4758589
methyl 4-[[3-[6-(4-ethoxycarbonylanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4759476
methyl 4-[(Z)-[3-[4-(naphthalen-1-ylamino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 6202980
methyl 4-[(Z)-[3-[6-(4-nitroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 6203885
10-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
CID 27429246
2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylacetamide
CID 6201731
4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylbutanamide
CID 1356836
methyl 4-[(E)-[3-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 6385532
4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)butanamide
CID 2894654

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-[4-oxo-3-[4-oxo-4-(pyridin-3-ylamino)butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(E)-[4-oxo-3-[4-oxo-4-(pyridin-3-ylamino)butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 1316086) is methyl 4-[(E)-[4-oxo-3-[4-oxo-4-(pyridin-3-ylamino)butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-[4-oxo-3-[4-oxo-4-(pyridin-3-ylamino)butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(E)-[4-oxo-3-[4-oxo-4-(pyridin-3-ylamino)butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate is COC(=O)c1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3cccnc3)C2=O)cc1.
What is the InChIKey of methyl 4-[(E)-[4-oxo-3-[4-oxo-4-(pyridin-3-ylamino)butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The InChIKey is BPBPXHFINDVGNI-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H19N3O4S2/c1-28-20(27)15-8-6-14(7-9-15)12-17-19(26)24(21(29)30-17)11-3-5-18(25)23-16-4-2-10-22-13-16/h2,4,6-10,12-13H,3,5,11H2,1H3,(H,23,25)/b17-12+.
What are the key properties of methyl 4-[(E)-[4-oxo-3-[4-oxo-4-(pyridin-3-ylamino)butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?
methyl 4-[(E)-[4-oxo-3-[4-oxo-4-(pyridin-3-ylamino)butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 441.53 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-[4-oxo-3-[4-oxo-4-(pyridin-3-ylamino)butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 1316086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).