(2R)-2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate

C19H22NO4S2- — CID 9153242

IUPAC(2R)-2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate
SMILESCCCCOc1ccc(/C=C2\SC(=S)N([C@@H](C(=O)[O-])C(C)C)C2=O)cc1
InChIInChI=1S/C19H23NO4S2/c1-4-5-10-24-14-8-6-13(7-9-14)11-15-17(21)20(19(25)26-15)16(12(2)3)18(22)23/h6-9,11-12,16H,4-5,10H2,1-3H3,(H,22,23)/p-1/b15-11-/t16-/m1/s1
InChIKeyMLCOBBCNAIBDGU-UVQBRAAOSA-M
MW392.52 g/mol
LogP2.84
Rot. Bonds8

About (2R)-2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate

(2R)-2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate (PubChem CID 9153242) has the molecular formula C19H22NO4S2- and a molecular weight of 392.52 g/mol. Its IUPAC name is (2R)-2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate.

Molecular Properties

Compound Name(2R)-2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate
PubChem CID9153242
Molecular FormulaC19H22NO4S2-
Molecular Weight392.52 g/mol
Exact Mass392.10
IUPAC Name(2R)-2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate
SMILESCCCCOc1ccc(/C=C2\SC(=S)N([C@@H](C(=O)[O-])C(C)C)C2=O)cc1
InChIInChI=1S/C19H23NO4S2/c1-4-5-10-24-14-8-6-13(7-9-14)11-15-17(21)20(19(25)26-15)16(12(2)3)18(22)23/h6-9,11-12,16H,4-5,10H2,1-3H3,(H,22,23)/p-1/b15-11-/t16-/m1/s1
InChIKeyMLCOBBCNAIBDGU-UVQBRAAOSA-M
XLogP2.84
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (2R)-2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-methyl-2-[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 9153219
(2S)-2-[(5Z)-4-oxo-5-[(4-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 9152935
(2R,3R)-3-methyl-2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 98160095
(2R)-2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 98171605
(2S)-2-[(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate
CID 9153286
2-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate
CID 4049051
(2S)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate
CID 7656298
3-methyl-2-[4-oxo-5-(pyridin-1-ium-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 3953209
(2R,3S)-2-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoate
CID 7656209
(2S,3S)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid
CID 7656314
(2R)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypropanoate
CID 7656325
(5E)-5-[(4-butoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2131365

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate?
The IUPAC name of (2R)-2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate (CID 9153242) is (2R)-2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate.
What is the SMILES notation for (2R)-2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate?
The canonical SMILES for (2R)-2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate is CCCCOc1ccc(/C=C2\SC(=S)N([C@@H](C(=O)[O-])C(C)C)C2=O)cc1.
What is the InChIKey of (2R)-2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate?
The InChIKey is MLCOBBCNAIBDGU-UVQBRAAOSA-M. The full InChI is InChI=1S/C19H23NO4S2/c1-4-5-10-24-14-8-6-13(7-9-14)11-15-17(21)20(19(25)26-15)16(12(2)3)18(22)23/h6-9,11-12,16H,4-5,10H2,1-3H3,(H,22,23)/p-1/b15-11-/t16-/m1/s1.
What are the key properties of (2R)-2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate?
(2R)-2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate has a molecular weight of 392.52 g/mol, XLogP of 2.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate is sourced from PubChem (CID 9153242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).