N-[2-(4-hydroxyphenyl)ethyl]-3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

C22H22N2O4S2 — CID 4969818

IUPACN-[2-(4-hydroxyphenyl)ethyl]-3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESCOc1ccc(C=C2SC(=S)N(CCC(=O)NCCc3ccc(O)cc3)C2=O)cc1
InChIInChI=1S/C22H22N2O4S2/c1-28-18-8-4-16(5-9-18)14-19-21(27)24(22(29)30-19)13-11-20(26)23-12-10-15-2-6-17(25)7-3-15/h2-9,14,25H,10-13H2,1H3,(H,23,26)
InChIKeyJCRGJWCZTOFHQK-UHFFFAOYSA-N
MW442.56 g/mol
LogP3.35
Rot. Bonds8

About N-[2-(4-hydroxyphenyl)ethyl]-3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

N-[2-(4-hydroxyphenyl)ethyl]-3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (PubChem CID 4969818) has the molecular formula C22H22N2O4S2 and a molecular weight of 442.56 g/mol. Its IUPAC name is N-[2-(4-hydroxyphenyl)ethyl]-3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

Compound NameN-[2-(4-hydroxyphenyl)ethyl]-3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
PubChem CID4969818
Molecular FormulaC22H22N2O4S2
Molecular Weight442.56 g/mol
Exact Mass442.10
IUPAC NameN-[2-(4-hydroxyphenyl)ethyl]-3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESCOc1ccc(C=C2SC(=S)N(CCC(=O)NCCc3ccc(O)cc3)C2=O)cc1
InChIInChI=1S/C22H22N2O4S2/c1-28-18-8-4-16(5-9-18)14-19-21(27)24(22(29)30-19)13-11-20(26)23-12-10-15-2-6-17(25)7-3-15/h2-9,14,25H,10-13H2,1H3,(H,23,26)
InChIKeyJCRGJWCZTOFHQK-UHFFFAOYSA-N
XLogP3.35
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(4-hydroxyphenyl)ethyl]propanamide
CID 6389596
2-[3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid
CID 4763098
2-[3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid
CID 7657528
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 4900142
N-(4-hydroxyphenyl)-4-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 1356906
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 46924288
6-[6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]hexanoic acid
CID 16631110
2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide
CID 4899700
4-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 6136620
N-benzyl-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 16630618
N-(4-methoxyphenyl)-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 1360433
(2S)-2-[3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid
CID 7657534

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-hydroxyphenyl)ethyl]-3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The IUPAC name of N-[2-(4-hydroxyphenyl)ethyl]-3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (CID 4969818) is N-[2-(4-hydroxyphenyl)ethyl]-3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.
What is the SMILES notation for N-[2-(4-hydroxyphenyl)ethyl]-3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The canonical SMILES for N-[2-(4-hydroxyphenyl)ethyl]-3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is COc1ccc(C=C2SC(=S)N(CCC(=O)NCCc3ccc(O)cc3)C2=O)cc1.
What is the InChIKey of N-[2-(4-hydroxyphenyl)ethyl]-3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The InChIKey is JCRGJWCZTOFHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S2/c1-28-18-8-4-16(5-9-18)14-19-21(27)24(22(29)30-19)13-11-20(26)23-12-10-15-2-6-17(25)7-3-15/h2-9,14,25H,10-13H2,1H3,(H,23,26).
What are the key properties of N-[2-(4-hydroxyphenyl)ethyl]-3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
N-[2-(4-hydroxyphenyl)ethyl]-3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 442.56 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-hydroxyphenyl)ethyl]-3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 4969818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).