3-[5-(3-cyclohexylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C15H19NO3S2 — CID 57033711

IUPAC3-[5-(3-cyclohexylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)C(=CC=CC2CCCCC2)SC1=S
InChIInChI=1S/C15H19NO3S2/c17-13(18)9-10-16-14(19)12(21-15(16)20)8-4-7-11-5-2-1-3-6-11/h4,7-8,11H,1-3,5-6,9-10H2,(H,17,18)
InChIKeyXDWSBCOBULQLNC-UHFFFAOYSA-N
MW325.46 g/mol
LogP3.34
Rot. Bonds5

About 3-[5-(3-cyclohexylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

3-[5-(3-cyclohexylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 57033711) has the molecular formula C15H19NO3S2 and a molecular weight of 325.46 g/mol. Its IUPAC name is 3-[5-(3-cyclohexylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(3-cyclohexylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
PubChem CID57033711
Molecular FormulaC15H19NO3S2
Molecular Weight325.46 g/mol
Exact Mass325.08
IUPAC Name3-[5-(3-cyclohexylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)C(=CC=CC2CCCCC2)SC1=S
InChIInChI=1S/C15H19NO3S2/c17-13(18)9-10-16-14(19)12(21-15(16)20)8-4-7-11-5-2-1-3-6-11/h4,7-8,11H,1-3,5-6,9-10H2,(H,17,18)
InChIKeyXDWSBCOBULQLNC-UHFFFAOYSA-N
XLogP3.34
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.34
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

3-[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 6378215
3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1416320
3-[4-oxo-5-(2-phenylpropylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 56985050
3-[(5Z)-5-[[4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 139939348
3-[4-oxo-5-[3-(4-pentylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 57113395
(5Z)-3-[3-oxo-3-[4-[3-[(5E)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazin-1-yl]propyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6204608
3-[(2Z)-2-[(E,4E)-4-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]but-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-yl]propanoic acid
CID 22892595
3-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trihydroxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid
CID 15230919
3-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1201121
3-[2,5-dioxo-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidin-1-yl]propanoic acid
CID 6177941
3-[(5E)-5-[(4-methyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 58371313
3-[5-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 57230682

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-cyclohexylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The IUPAC name of 3-[5-(3-cyclohexylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 57033711) is 3-[5-(3-cyclohexylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-(3-cyclohexylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[5-(3-cyclohexylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is O=C(O)CCN1C(=O)C(=CC=CC2CCCCC2)SC1=S.
What is the InChIKey of 3-[5-(3-cyclohexylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The InChIKey is XDWSBCOBULQLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S2/c17-13(18)9-10-16-14(19)12(21-15(16)20)8-4-7-11-5-2-1-3-6-11/h4,7-8,11H,1-3,5-6,9-10H2,(H,17,18).
What are the key properties of 3-[5-(3-cyclohexylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
3-[5-(3-cyclohexylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 325.46 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-cyclohexylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 57033711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).