3-[(5Z)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C15H13F2NO5S2 — CID 7912369

IUPAC3-[(5Z)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESCOc1cccc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)c1OC(F)F
InChIInChI=1S/C15H13F2NO5S2/c1-22-9-4-2-3-8(12(9)23-14(16)17)7-10-13(21)18(15(24)25-10)6-5-11(19)20/h2-4,7,14H,5-6H2,1H3,(H,19,20)/b10-7-
InChIKeyCKSLWGSMIZCWNY-YFHOEESVSA-N
MW389.40 g/mol
LogP2.97
Rot. Bonds7

About 3-[(5Z)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

3-[(5Z)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 7912369) has the molecular formula C15H13F2NO5S2 and a molecular weight of 389.40 g/mol. Its IUPAC name is 3-[(5Z)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(5Z)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
PubChem CID7912369
Molecular FormulaC15H13F2NO5S2
Molecular Weight389.40 g/mol
Exact Mass389.02
IUPAC Name3-[(5Z)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESCOc1cccc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)c1OC(F)F
InChIInChI=1S/C15H13F2NO5S2/c1-22-9-4-2-3-8(12(9)23-14(16)17)7-10-13(21)18(15(24)25-10)6-5-11(19)20/h2-4,7,14H,5-6H2,1H3,(H,19,20)/b10-7-
InChIKeyCKSLWGSMIZCWNY-YFHOEESVSA-N
XLogP2.97
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 52.97
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

3-[(5Z)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 9153059
(5E)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 16554412
2-[(5Z)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 9153000
2-[(5Z)-5-[[2-(carboxymethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 14461582
3-[4-oxo-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid
CID 3754750
4-[5-[(2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
CID 3452487
3-[5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2920102
3-benzyl-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2871282
2-[3-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl-methylamino]benzoic acid
CID 27426258
3-[(5Z)-5-[(8-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 6227192
6-[(5Z)-4-oxo-5-[(2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 29402883
4-[5-[(2-hydroxy-3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72655269

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The IUPAC name of 3-[(5Z)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 7912369) is 3-[(5Z)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(5Z)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(5Z)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is COc1cccc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)c1OC(F)F.
What is the InChIKey of 3-[(5Z)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The InChIKey is CKSLWGSMIZCWNY-YFHOEESVSA-N. The full InChI is InChI=1S/C15H13F2NO5S2/c1-22-9-4-2-3-8(12(9)23-14(16)17)7-10-13(21)18(15(24)25-10)6-5-11(19)20/h2-4,7,14H,5-6H2,1H3,(H,19,20)/b10-7-.
What are the key properties of 3-[(5Z)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
3-[(5Z)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 389.40 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 7912369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).