2-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]acetamide

C20H17ClN2O4S2 — CID 4972245

IUPAC2-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]acetamide
SMILESO=C(CN1C(=O)C(=Cc2ccc(Cl)cc2)SC1=S)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C20H17ClN2O4S2/c21-14-4-1-12(2-5-14)10-17-19(27)23(20(28)29-17)11-18(26)22-8-7-13-3-6-15(24)16(25)9-13/h1-6,9-10,24-25H,7-8,11H2,(H,22,26)
InChIKeyFFVSLEOTNQWUCA-UHFFFAOYSA-N
MW448.95 g/mol
LogP3.31
Rot. Bonds6

About 2-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]acetamide

2-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]acetamide (PubChem CID 4972245) has the molecular formula C20H17ClN2O4S2 and a molecular weight of 448.95 g/mol. Its IUPAC name is 2-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]acetamide
PubChem CID4972245
Molecular FormulaC20H17ClN2O4S2
Molecular Weight448.95 g/mol
Exact Mass448.03
IUPAC Name2-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]acetamide
SMILESO=C(CN1C(=O)C(=Cc2ccc(Cl)cc2)SC1=S)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C20H17ClN2O4S2/c21-14-4-1-12(2-5-14)10-17-19(27)23(20(28)29-17)11-18(26)22-8-7-13-3-6-15(24)16(25)9-13/h1-6,9-10,24-25H,7-8,11H2,(H,22,26)
InChIKeyFFVSLEOTNQWUCA-UHFFFAOYSA-N
XLogP3.31
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 4900142
2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-[2-(3,4-dihydroxyphenyl)ethyl]acetamide
CID 4976143
2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide
CID 6222132
2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide
CID 4899700
2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 162395738
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 4897606
3-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
CID 6207414
3-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(4-hydroxyphenyl)ethyl]propanamide
CID 6389596
4-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]butanamide
CID 4893381
N-(5-chloro-2-hydroxyphenyl)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 6201691
N-(4-chlorophenyl)-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 16629077
(5Z)-5-[(4-chlorophenyl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27046883

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]acetamide (CID 4972245) is 2-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]acetamide is O=C(CN1C(=O)C(=Cc2ccc(Cl)cc2)SC1=S)NCCc1ccc(O)c(O)c1.
What is the InChIKey of 2-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]acetamide?
The InChIKey is FFVSLEOTNQWUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O4S2/c21-14-4-1-12(2-5-14)10-17-19(27)23(20(28)29-17)11-18(26)22-8-7-13-3-6-15(24)16(25)9-13/h1-6,9-10,24-25H,7-8,11H2,(H,22,26).
What are the key properties of 2-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]acetamide?
2-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]acetamide has a molecular weight of 448.95 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]acetamide is sourced from PubChem (CID 4972245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).