(2R)-2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid

C17H19NO5S2 — CID 7534901

IUPAC(2R)-2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
SMILESCOc1ccc(/C=C2\SC(=O)N([C@@H](C(=O)O)C(C)C)C2=S)cc1OC
InChIInChI=1S/C17H19NO5S2/c1-9(2)14(16(19)20)18-15(24)13(25-17(18)21)8-10-5-6-11(22-3)12(7-10)23-4/h5-9,14H,1-4H3,(H,19,20)/b13-8-/t14-/m1/s1
InChIKeyIETKGPSICQYDQT-YLHGKKIISA-N
MW381.48 g/mol
LogP3.65
Rot. Bonds6

About (2R)-2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid

(2R)-2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid (PubChem CID 7534901) has the molecular formula C17H19NO5S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is (2R)-2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
PubChem CID7534901
Molecular FormulaC17H19NO5S2
Molecular Weight381.48 g/mol
Exact Mass381.07
IUPAC Name(2R)-2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
SMILESCOc1ccc(/C=C2\SC(=O)N([C@@H](C(=O)O)C(C)C)C2=S)cc1OC
InChIInChI=1S/C17H19NO5S2/c1-9(2)14(16(19)20)18-15(24)13(25-17(18)21)8-10-5-6-11(22-3)12(7-10)23-4/h5-9,14H,1-4H3,(H,19,20)/b13-8-/t14-/m1/s1
InChIKeyIETKGPSICQYDQT-YLHGKKIISA-N
XLogP3.65
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_E(8)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 124674993
methyl 2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 12064283
(2R)-2-[(5E)-5-[[3-methoxy-4-[(2S)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
CID 98160149
2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 2894896
2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]propanoic acid
CID 43863162
2-[4-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]propanoic acid
CID 11988149
N-[5-[(3,4-dimethoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 4755307
(2S)-2-[4-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 2178520
2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2769999
methyl (2S)-2-[(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126097680
methyl (2S)-2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1210412
methyl 2-[4-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
CID 7275993

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid (CID 7534901) is (2R)-2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid is COc1ccc(/C=C2\SC(=O)N([C@@H](C(=O)O)C(C)C)C2=S)cc1OC.
What is the InChIKey of (2R)-2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid?
The InChIKey is IETKGPSICQYDQT-YLHGKKIISA-N. The full InChI is InChI=1S/C17H19NO5S2/c1-9(2)14(16(19)20)18-15(24)13(25-17(18)21)8-10-5-6-11(22-3)12(7-10)23-4/h5-9,14H,1-4H3,(H,19,20)/b13-8-/t14-/m1/s1.
What are the key properties of (2R)-2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid?
(2R)-2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid has a molecular weight of 381.48 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid is sourced from PubChem (CID 7534901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).