(5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C20H18FNO3S2 — CID 17129325

IUPAC(5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(CCN2C(=O)/C(=C/c3ccccc3F)SC2=S)cc1OC
InChIInChI=1S/C20H18FNO3S2/c1-24-16-8-7-13(11-17(16)25-2)9-10-22-19(23)18(27-20(22)26)12-14-5-3-4-6-15(14)21/h3-8,11-12H,9-10H2,1-2H3/b18-12-
InChIKeyBJIQIXTYBHCZNB-PDGQHHTCSA-N
MW403.50 g/mol
LogP4.29
Rot. Bonds6

About (5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 17129325) has the molecular formula C20H18FNO3S2 and a molecular weight of 403.50 g/mol. Its IUPAC name is (5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID17129325
Molecular FormulaC20H18FNO3S2
Molecular Weight403.50 g/mol
Exact Mass403.07
IUPAC Name(5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(CCN2C(=O)/C(=C/c3ccccc3F)SC2=S)cc1OC
InChIInChI=1S/C20H18FNO3S2/c1-24-16-8-7-13(11-17(16)25-2)9-10-22-19(23)18(27-20(22)26)12-14-5-3-4-6-15(14)21/h3-8,11-12H,9-10H2,1-2H3/b18-12-
InChIKeyBJIQIXTYBHCZNB-PDGQHHTCSA-N
XLogP4.29
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

5-[(2-chlorophenyl)methylidene]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1241567
(5Z)-5-[(2-fluorophenyl)methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528276
(5E)-5-benzylidene-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2141477
3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514883
3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515259
(5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18880455
2-[2-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43862755
(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6067299
(5Z)-5-[(4-tert-butylphenyl)methylidene]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6172394
5-[(2-fluorophenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1331931
3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910615
(5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6136280

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 17129325) is (5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(CCN2C(=O)/C(=C/c3ccccc3F)SC2=S)cc1OC.
What is the InChIKey of (5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is BJIQIXTYBHCZNB-PDGQHHTCSA-N. The full InChI is InChI=1S/C20H18FNO3S2/c1-24-16-8-7-13(11-17(16)25-2)9-10-22-19(23)18(27-20(22)26)12-14-5-3-4-6-15(14)21/h3-8,11-12H,9-10H2,1-2H3/b18-12-.
What are the key properties of (5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 403.50 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 17129325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).