2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide

C21H17F3N2O3S2 — CID 16631448

IUPAC2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
SMILESCOc1ccc(/C=C2\SC(=S)N(C(C)C(=O)Nc3ccccc3C(F)(F)F)C2=O)cc1
InChIInChI=1S/C21H17F3N2O3S2/c1-12(18(27)25-16-6-4-3-5-15(16)21(22,23)24)26-19(28)17(31-20(26)30)11-13-7-9-14(29-2)10-8-13/h3-12H,1-2H3,(H,25,27)/b17-11-
InChIKeyCTXSQRKKRMBYTF-BOPFTXTBSA-N
MW466.51 g/mol
LogP4.94
Rot. Bonds5

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

2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide (PubChem CID 16631448) has the molecular formula C21H17F3N2O3S2 and a molecular weight of 466.51 g/mol. Its IUPAC name is 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
PubChem CID16631448
Molecular FormulaC21H17F3N2O3S2
Molecular Weight466.51 g/mol
Exact Mass466.06
IUPAC Name2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
SMILESCOc1ccc(/C=C2\SC(=S)N(C(C)C(=O)Nc3ccccc3C(F)(F)F)C2=O)cc1
InChIInChI=1S/C21H17F3N2O3S2/c1-12(18(27)25-16-6-4-3-5-15(16)21(22,23)24)26-19(28)17(31-20(26)30)11-13-7-9-14(29-2)10-8-13/h3-12H,1-2H3,(H,25,27)/b17-11-
InChIKeyCTXSQRKKRMBYTF-BOPFTXTBSA-N
XLogP4.94
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 54.94
H-Bond Donors ≤ 51
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

2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 16631450
2-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 16631472
N-(4-methoxyphenyl)-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 16631510
4-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 16631603
2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 16631458
2-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)propanamide
CID 16631290
N-(2-methylphenyl)-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 16631307
4-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]butanoic acid
CID 16631789
2-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)propanamide
CID 16631534
N-(4-methoxyphenyl)-2-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 16631525
2-[2-methoxy-4-[(Z)-[4-oxo-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 126236891
2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 16631493

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide (CID 16631448) is 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide is COc1ccc(/C=C2\SC(=S)N(C(C)C(=O)Nc3ccccc3C(F)(F)F)C2=O)cc1.
What is the InChIKey of 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide?
The InChIKey is CTXSQRKKRMBYTF-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H17F3N2O3S2/c1-12(18(27)25-16-6-4-3-5-15(16)21(22,23)24)26-19(28)17(31-20(26)30)11-13-7-9-14(29-2)10-8-13/h3-12H,1-2H3,(H,25,27)/b17-11-.
What are the key properties of 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide?
2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide has a molecular weight of 466.51 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 16631448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).