(2S)-3-methyl-2-[(5Z)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

C18H19NO3S2 — CID 92912207

IUPAC(2S)-3-methyl-2-[(5Z)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESCC(=C/c1ccccc1)/C=C1\SC(=S)N([C@H](C(=O)O)C(C)C)C1=O
InChIInChI=1S/C18H19NO3S2/c1-11(2)15(17(21)22)19-16(20)14(24-18(19)23)10-12(3)9-13-7-5-4-6-8-13/h4-11,15H,1-3H3,(H,21,22)/b12-9-,14-10-/t15-/m0/s1
InChIKeyWZSFHXDLBDYXPF-AXHZUSAPSA-N
MW361.49 g/mol
LogP3.94
Rot. Bonds5

About (2S)-3-methyl-2-[(5Z)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

(2S)-3-methyl-2-[(5Z)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 92912207) has the molecular formula C18H19NO3S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(5Z)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(5Z)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
PubChem CID92912207
Molecular FormulaC18H19NO3S2
Molecular Weight361.49 g/mol
Exact Mass361.08
IUPAC Name(2S)-3-methyl-2-[(5Z)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESCC(=C/c1ccccc1)/C=C1\SC(=S)N([C@H](C(=O)O)C(C)C)C1=O
InChIInChI=1S/C18H19NO3S2/c1-11(2)15(17(21)22)19-16(20)14(24-18(19)23)10-12(3)9-13-7-5-4-6-8-13/h4-11,15H,1-3H3,(H,21,22)/b12-9-,14-10-/t15-/m0/s1
InChIKeyWZSFHXDLBDYXPF-AXHZUSAPSA-N
XLogP3.94
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.94
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

(2R)-3-methyl-2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 40604032
(2S)-3-methyl-2-[(5E)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 6348181
2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 2867373
(2S)-2-[(5Z)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 39932508
(2S)-2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 6556027
2-[2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid
CID 16631837
(2S)-2-[(5Z)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 6561478
(2R)-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 7655593
(2S)-3-methyl-2-[(5E)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 1350792
2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 139186948
(2S)-2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoate
CID 9337608
(2S)-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
CID 7514088

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(5Z)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(5Z)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 92912207) is (2S)-3-methyl-2-[(5Z)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(5Z)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(5Z)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is CC(=C/c1ccccc1)/C=C1\SC(=S)N([C@H](C(=O)O)C(C)C)C1=O.
What is the InChIKey of (2S)-3-methyl-2-[(5Z)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The InChIKey is WZSFHXDLBDYXPF-AXHZUSAPSA-N. The full InChI is InChI=1S/C18H19NO3S2/c1-11(2)15(17(21)22)19-16(20)14(24-18(19)23)10-12(3)9-13-7-5-4-6-8-13/h4-11,15H,1-3H3,(H,21,22)/b12-9-,14-10-/t15-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(5Z)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
(2S)-3-methyl-2-[(5Z)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 361.49 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(5Z)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 92912207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).