(2R)-2-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypropanoic acid

C18H21NO6S2 — CID 7656407

IUPAC(2R)-2-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypropanoic acid
SMILESCCCCOc1ccc(/C=C2\SC(=S)N([C@H](CO)C(=O)O)C2=O)cc1OC
InChIInChI=1S/C18H21NO6S2/c1-3-4-7-25-13-6-5-11(8-14(13)24-2)9-15-16(21)19(18(26)27-15)12(10-20)17(22)23/h5-6,8-9,12,20H,3-4,7,10H2,1-2H3,(H,22,23)/b15-9-/t12-/m1/s1
InChIKeyZCEIYXANMQLPRS-CDCQXCROSA-N
MW411.50 g/mol
LogP2.52
Rot. Bonds9

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

(2R)-2-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypropanoic acid (PubChem CID 7656407) has the molecular formula C18H21NO6S2 and a molecular weight of 411.50 g/mol. Its IUPAC name is (2R)-2-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypropanoic acid
PubChem CID7656407
Molecular FormulaC18H21NO6S2
Molecular Weight411.50 g/mol
Exact Mass411.08
IUPAC Name(2R)-2-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypropanoic acid
SMILESCCCCOc1ccc(/C=C2\SC(=S)N([C@H](CO)C(=O)O)C2=O)cc1OC
InChIInChI=1S/C18H21NO6S2/c1-3-4-7-25-13-6-5-11(8-14(13)24-2)9-15-16(21)19(18(26)27-15)12(10-20)17(22)23/h5-6,8-9,12,20H,3-4,7,10H2,1-2H3,(H,22,23)/b15-9-/t12-/m1/s1
InChIKeyZCEIYXANMQLPRS-CDCQXCROSA-N
XLogP2.52
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypropanoic acid 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

2-[5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2789909
2-[(5Z)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 6206479
2-[5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2789887
2-[5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 4762066
2-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 3537649
methyl 2-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19197789
(2S)-2-[(5E)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 34926012
(2R)-2-[(5E)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 98171617
2-[(5E)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 45054037
(2R)-2-[(5E)-5-[[3-methoxy-4-[(2S)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid
CID 98160155
methyl 2-[(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19197788
(2R)-2-[(5E)-5-[[3-methoxy-4-[(2R)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 98160179

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypropanoic acid (CID 7656407) is (2R)-2-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypropanoic acid is CCCCOc1ccc(/C=C2\SC(=S)N([C@H](CO)C(=O)O)C2=O)cc1OC.
What is the InChIKey of (2R)-2-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypropanoic acid?
The InChIKey is ZCEIYXANMQLPRS-CDCQXCROSA-N. The full InChI is InChI=1S/C18H21NO6S2/c1-3-4-7-25-13-6-5-11(8-14(13)24-2)9-15-16(21)19(18(26)27-15)12(10-20)17(22)23/h5-6,8-9,12,20H,3-4,7,10H2,1-2H3,(H,22,23)/b15-9-/t12-/m1/s1.
What are the key properties of (2R)-2-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypropanoic acid?
(2R)-2-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypropanoic acid has a molecular weight of 411.50 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypropanoic acid is sourced from PubChem (CID 7656407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).