[2-methoxy-4-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenyl] 2-hydroxybutanoate

C19H21NO5S2 — CID 57116075

IUPAC[2-methoxy-4-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenyl] 2-hydroxybutanoate
SMILESCCC(O)C(=O)Oc1ccc(C=CC(C)=C2SC(=S)N(C)C2=O)cc1OC
InChIInChI=1S/C19H21NO5S2/c1-5-13(21)18(23)25-14-9-8-12(10-15(14)24-4)7-6-11(2)16-17(22)20(3)19(26)27-16/h6-10,13,21H,5H2,1-4H3
InChIKeyPGSFTXHVJDHCLE-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.15
Rot. Bonds6

About [2-methoxy-4-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenyl] 2-hydroxybutanoate

[2-methoxy-4-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenyl] 2-hydroxybutanoate (PubChem CID 57116075) has the molecular formula C19H21NO5S2 and a molecular weight of 407.51 g/mol. Its IUPAC name is [2-methoxy-4-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenyl] 2-hydroxybutanoate.

Molecular Properties

Compound Name[2-methoxy-4-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenyl] 2-hydroxybutanoate
PubChem CID57116075
Molecular FormulaC19H21NO5S2
Molecular Weight407.51 g/mol
Exact Mass407.09
IUPAC Name[2-methoxy-4-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenyl] 2-hydroxybutanoate
SMILESCCC(O)C(=O)Oc1ccc(C=CC(C)=C2SC(=S)N(C)C2=O)cc1OC
InChIInChI=1S/C19H21NO5S2/c1-5-13(21)18(23)25-14-9-8-12(10-15(14)24-4)7-6-11(2)16-17(22)20(3)19(26)27-16/h6-10,13,21H,5H2,1-4H3
InChIKeyPGSFTXHVJDHCLE-UHFFFAOYSA-N
XLogP3.15
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.15
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2,3-dihydroxypropanoate
CID 67782584
ethyl 2-[2-methoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 50873312
5-[4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 57303304
[2-methoxy-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methylbenzoate
CID 6046531
[2-methoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2,4-dichlorobenzoate
CID 6178704
methyl 2-methoxy-2-[2-methoxy-4-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenoxy]acetate
CID 173335793
(5Z)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2262519
(E)-3-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]prop-2-enoic acid;yttrium
CID 58284179
[4-[(1E,6E)-7-[4-(3-amino-2-methylpropanoyl)oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 3-amino-2-methylpropanoate
CID 159608553
(5E)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1328545
[4-[(1E,6E)-7-[4-[(3R)-3-hydroxybutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (3R)-3-hydroxybutanoate
CID 148676132
1-(3,4-dimethoxyphenyl)pent-1-en-3-one
CID 85437711

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenyl] 2-hydroxybutanoate?
The IUPAC name of [2-methoxy-4-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenyl] 2-hydroxybutanoate (CID 57116075) is [2-methoxy-4-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenyl] 2-hydroxybutanoate.
What is the SMILES notation for [2-methoxy-4-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenyl] 2-hydroxybutanoate?
The canonical SMILES for [2-methoxy-4-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenyl] 2-hydroxybutanoate is CCC(O)C(=O)Oc1ccc(C=CC(C)=C2SC(=S)N(C)C2=O)cc1OC.
What is the InChIKey of [2-methoxy-4-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenyl] 2-hydroxybutanoate?
The InChIKey is PGSFTXHVJDHCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S2/c1-5-13(21)18(23)25-14-9-8-12(10-15(14)24-4)7-6-11(2)16-17(22)20(3)19(26)27-16/h6-10,13,21H,5H2,1-4H3.
What are the key properties of [2-methoxy-4-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenyl] 2-hydroxybutanoate?
[2-methoxy-4-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenyl] 2-hydroxybutanoate has a molecular weight of 407.51 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenyl] 2-hydroxybutanoate is sourced from PubChem (CID 57116075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).