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

C20H24N2O3S2 — CID 139939347

IUPAC2-[(5Z)-4-oxo-5-[[4-(4-propylpiperidin-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCCCC1CCN(c2ccc(/C=C3\SC(=S)N(CC(=O)O)C3=O)cc2)CC1
InChIInChI=1S/C20H24N2O3S2/c1-2-3-14-8-10-21(11-9-14)16-6-4-15(5-7-16)12-17-19(25)22(13-18(23)24)20(26)27-17/h4-7,12,14H,2-3,8-11,13H2,1H3,(H,23,24)/b17-12-
InChIKeyZSFOGUJVKWUKMZ-ATVHPVEESA-N
MW404.56 g/mol
LogP3.99
Rot. Bonds6

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

2-[(5Z)-4-oxo-5-[[4-(4-propylpiperidin-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 139939347) has the molecular formula C20H24N2O3S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is 2-[(5Z)-4-oxo-5-[[4-(4-propylpiperidin-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-4-oxo-5-[[4-(4-propylpiperidin-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID139939347
Molecular FormulaC20H24N2O3S2
Molecular Weight404.56 g/mol
Exact Mass404.12
IUPAC Name2-[(5Z)-4-oxo-5-[[4-(4-propylpiperidin-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCCCC1CCN(c2ccc(/C=C3\SC(=S)N(CC(=O)O)C3=O)cc2)CC1
InChIInChI=1S/C20H24N2O3S2/c1-2-3-14-8-10-21(11-9-14)16-6-4-15(5-7-16)12-17-19(25)22(13-18(23)24)20(26)27-17/h4-7,12,14H,2-3,8-11,13H2,1H3,(H,23,24)/b17-12-
InChIKeyZSFOGUJVKWUKMZ-ATVHPVEESA-N
XLogP3.99
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-[(5Z)-4-oxo-5-[[4-(3-pentylpyrrolidin-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 139939335
4-[5-[[4-(3-butylpiperidin-1-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 54552861
2-[(5Z)-4-oxo-5-[(4-propylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 18754239
2-[5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2787572
5-[(4-methylphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2894096
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
2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1205674
2-[(5E)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2648223
2-[(5Z)-5-[[4-[1-cyclopropylpropyl(methyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 139939343
(5Z)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5350093
2-[(5E)-4-oxo-5-[(E)-3-(4-piperidin-1-ylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 59595237
2-[5-[[4-(heptylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 173225343

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-4-oxo-5-[[4-(4-propylpiperidin-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-4-oxo-5-[[4-(4-propylpiperidin-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 139939347) is 2-[(5Z)-4-oxo-5-[[4-(4-propylpiperidin-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-4-oxo-5-[[4-(4-propylpiperidin-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-4-oxo-5-[[4-(4-propylpiperidin-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CCCC1CCN(c2ccc(/C=C3\SC(=S)N(CC(=O)O)C3=O)cc2)CC1.
What is the InChIKey of 2-[(5Z)-4-oxo-5-[[4-(4-propylpiperidin-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is ZSFOGUJVKWUKMZ-ATVHPVEESA-N. The full InChI is InChI=1S/C20H24N2O3S2/c1-2-3-14-8-10-21(11-9-14)16-6-4-15(5-7-16)12-17-19(25)22(13-18(23)24)20(26)27-17/h4-7,12,14H,2-3,8-11,13H2,1H3,(H,23,24)/b17-12-.
What are the key properties of 2-[(5Z)-4-oxo-5-[[4-(4-propylpiperidin-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-4-oxo-5-[[4-(4-propylpiperidin-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 404.56 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-4-oxo-5-[[4-(4-propylpiperidin-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 139939347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).