(2R)-4-methyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]pentanoic acid

C19H23NO6S2 — CID 41301268

IUPAC(2R)-4-methyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]pentanoic acid
SMILESCOc1cc(/C=C2\SC(=S)N([C@H](CC(C)C)C(=O)O)C2=O)cc(OC)c1OC
InChIInChI=1S/C19H23NO6S2/c1-10(2)6-12(18(22)23)20-17(21)15(28-19(20)27)9-11-7-13(24-3)16(26-5)14(8-11)25-4/h7-10,12H,6H2,1-5H3,(H,22,23)/b15-9-/t12-/m1/s1
InChIKeyZAFBUGDTNJRAKG-CDCQXCROSA-N
MW425.53 g/mol
LogP3.41
Rot. Bonds8

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

(2R)-4-methyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]pentanoic acid (PubChem CID 41301268) has the molecular formula C19H23NO6S2 and a molecular weight of 425.53 g/mol. Its IUPAC name is (2R)-4-methyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]pentanoic acid.

Molecular Properties

Compound Name(2R)-4-methyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]pentanoic acid
PubChem CID41301268
Molecular FormulaC19H23NO6S2
Molecular Weight425.53 g/mol
Exact Mass425.10
IUPAC Name(2R)-4-methyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]pentanoic acid
SMILESCOc1cc(/C=C2\SC(=S)N([C@H](CC(C)C)C(=O)O)C2=O)cc(OC)c1OC
InChIInChI=1S/C19H23NO6S2/c1-10(2)6-12(18(22)23)20-17(21)15(28-19(20)27)9-11-7-13(24-3)16(26-5)14(8-11)25-4/h7-10,12H,6H2,1-5H3,(H,22,23)/b15-9-/t12-/m1/s1
InChIKeyZAFBUGDTNJRAKG-CDCQXCROSA-N
XLogP3.41
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-[5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid
CID 4515108
4-methylsulfanyl-2-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]butanoic acid
CID 3755696
(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
2-[5-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 73461898
2-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid
CID 3814595
4-methyl-2-[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 18841443
propyl 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19198409
2-[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 7011164
2-[(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 44821262
4-methyl-2-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 43826304
(2S)-2-[(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 1384386
2-[(5Z)-5-[[3-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid
CID 43861508

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]pentanoic acid?
The IUPAC name of (2R)-4-methyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]pentanoic acid (CID 41301268) is (2R)-4-methyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]pentanoic acid.
What is the SMILES notation for (2R)-4-methyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]pentanoic acid?
The canonical SMILES for (2R)-4-methyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]pentanoic acid is COc1cc(/C=C2\SC(=S)N([C@H](CC(C)C)C(=O)O)C2=O)cc(OC)c1OC.
What is the InChIKey of (2R)-4-methyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]pentanoic acid?
The InChIKey is ZAFBUGDTNJRAKG-CDCQXCROSA-N. The full InChI is InChI=1S/C19H23NO6S2/c1-10(2)6-12(18(22)23)20-17(21)15(28-19(20)27)9-11-7-13(24-3)16(26-5)14(8-11)25-4/h7-10,12H,6H2,1-5H3,(H,22,23)/b15-9-/t12-/m1/s1.
What are the key properties of (2R)-4-methyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]pentanoic acid?
(2R)-4-methyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]pentanoic acid has a molecular weight of 425.53 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]pentanoic acid is sourced from PubChem (CID 41301268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).