(2R)-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylpropanamide

C20H20N2O5S2 — CID 92949631

IUPAC(2R)-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylpropanamide
SMILESC[C@H](C(=O)N(C)C[C@@H](O)c1ccc(O)cc1)N1C(=O)/C(=C/c2ccco2)SC1=S
InChIInChI=1S/C20H20N2O5S2/c1-12(18(25)21(2)11-16(24)13-5-7-14(23)8-6-13)22-19(26)17(29-20(22)28)10-15-4-3-9-27-15/h3-10,12,16,23-24H,11H2,1-2H3/b17-10-/t12-,16-/m1/s1
InChIKeyGEYLAKDAPIRPEN-MVKJJVDBSA-N
MW432.52 g/mol
LogP2.77
Rot. Bonds6

About (2R)-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylpropanamide

(2R)-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylpropanamide (PubChem CID 92949631) has the molecular formula C20H20N2O5S2 and a molecular weight of 432.52 g/mol. Its IUPAC name is (2R)-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylpropanamide
PubChem CID92949631
Molecular FormulaC20H20N2O5S2
Molecular Weight432.52 g/mol
Exact Mass432.08
IUPAC Name(2R)-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylpropanamide
SMILESC[C@H](C(=O)N(C)C[C@@H](O)c1ccc(O)cc1)N1C(=O)/C(=C/c2ccco2)SC1=S
InChIInChI=1S/C20H20N2O5S2/c1-12(18(25)21(2)11-16(24)13-5-7-14(23)8-6-13)22-19(26)17(29-20(22)28)10-15-4-3-9-27-15/h3-10,12,16,23-24H,11H2,1-2H3/b17-10-/t12-,16-/m1/s1
InChIKeyGEYLAKDAPIRPEN-MVKJJVDBSA-N
XLogP2.77
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.77
H-Bond Donors ≤ 52
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

4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylbutanamide
CID 35583674
2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylacetamide
CID 40971513
(2S)-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
CID 7514088
(2R)-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypropanoic acid
CID 7656478
N-benzyl-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 16631904
(5Z)-5-(furan-2-ylmethylidene)-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 40963140
2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 43826320
6-[2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid
CID 16631780
(2R)-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypropanoate
CID 7656477
(2R)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 92946553
(2R)-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioate
CID 7206497
(2R)-2-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate
CID 7206485

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylpropanamide?
The IUPAC name of (2R)-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylpropanamide (CID 92949631) is (2R)-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylpropanamide.
What is the SMILES notation for (2R)-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylpropanamide?
The canonical SMILES for (2R)-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylpropanamide is C[C@H](C(=O)N(C)C[C@@H](O)c1ccc(O)cc1)N1C(=O)/C(=C/c2ccco2)SC1=S.
What is the InChIKey of (2R)-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylpropanamide?
The InChIKey is GEYLAKDAPIRPEN-MVKJJVDBSA-N. The full InChI is InChI=1S/C20H20N2O5S2/c1-12(18(25)21(2)11-16(24)13-5-7-14(23)8-6-13)22-19(26)17(29-20(22)28)10-15-4-3-9-27-15/h3-10,12,16,23-24H,11H2,1-2H3/b17-10-/t12-,16-/m1/s1.
What are the key properties of (2R)-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylpropanamide?
(2R)-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylpropanamide has a molecular weight of 432.52 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylpropanamide is sourced from PubChem (CID 92949631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).