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

C19H13F2NO3S2 — CID 58642673

IUPAC3-[(5Z)-5-[[3-(3,5-difluorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)/C(=C/c2cccc(-c3cc(F)cc(F)c3)c2)SC1=S
InChIInChI=1S/C19H13F2NO3S2/c20-14-8-13(9-15(21)10-14)12-3-1-2-11(6-12)7-16-18(25)22(19(26)27-16)5-4-17(23)24/h1-3,6-10H,4-5H2,(H,23,24)/b16-7-
InChIKeyVOINCXDKGJYUBX-APSNUPSMSA-N
MW405.45 g/mol
LogP4.31
Rot. Bonds5

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

3-[(5Z)-5-[[3-(3,5-difluorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 58642673) has the molecular formula C19H13F2NO3S2 and a molecular weight of 405.45 g/mol. Its IUPAC name is 3-[(5Z)-5-[[3-(3,5-difluorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(5Z)-5-[[3-(3,5-difluorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
PubChem CID58642673
Molecular FormulaC19H13F2NO3S2
Molecular Weight405.45 g/mol
Exact Mass405.03
IUPAC Name3-[(5Z)-5-[[3-(3,5-difluorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)/C(=C/c2cccc(-c3cc(F)cc(F)c3)c2)SC1=S
InChIInChI=1S/C19H13F2NO3S2/c20-14-8-13(9-15(21)10-14)12-3-1-2-11(6-12)7-16-18(25)22(19(26)27-16)5-4-17(23)24/h1-3,6-10H,4-5H2,(H,23,24)/b16-7-
InChIKeyVOINCXDKGJYUBX-APSNUPSMSA-N
XLogP4.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

6-[(5Z)-4-oxo-5-[(3-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 58642096
3-[(5E)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1201123
10-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
CID 27429187
11-[5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 4514994
4-[5-[[4-(3-methylphenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654500
10-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
CID 27429283
4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 3805604
4-[5-[[4-[3-(carboxymethyl)phenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72655143
10-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
CID 27429203
11-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 4514375
3-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1201121
3-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trihydroxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid
CID 15230919

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-[[3-(3,5-difluorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The IUPAC name of 3-[(5Z)-5-[[3-(3,5-difluorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 58642673) is 3-[(5Z)-5-[[3-(3,5-difluorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(5Z)-5-[[3-(3,5-difluorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(5Z)-5-[[3-(3,5-difluorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is O=C(O)CCN1C(=O)/C(=C/c2cccc(-c3cc(F)cc(F)c3)c2)SC1=S.
What is the InChIKey of 3-[(5Z)-5-[[3-(3,5-difluorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The InChIKey is VOINCXDKGJYUBX-APSNUPSMSA-N. The full InChI is InChI=1S/C19H13F2NO3S2/c20-14-8-13(9-15(21)10-14)12-3-1-2-11(6-12)7-16-18(25)22(19(26)27-16)5-4-17(23)24/h1-3,6-10H,4-5H2,(H,23,24)/b16-7-.
What are the key properties of 3-[(5Z)-5-[[3-(3,5-difluorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
3-[(5Z)-5-[[3-(3,5-difluorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 405.45 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-5-[[3-(3,5-difluorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 58642673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).