N-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-2,2,2-trifluoroacetamide

C14H11F3N2O2S2 — CID 2133550

IUPACN-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-2,2,2-trifluoroacetamide
SMILESCCN1C(=O)/C(=C\c2ccc(NC(=O)C(F)(F)F)cc2)SC1=S
InChIInChI=1S/C14H11F3N2O2S2/c1-2-19-11(20)10(23-13(19)22)7-8-3-5-9(6-4-8)18-12(21)14(15,16)17/h3-7H,2H2,1H3,(H,18,21)/b10-7+
InChIKeyJTHOBWWJEBINPW-JXMROGBWSA-N
MW360.38 g/mol
LogP3.41
Rot. Bonds3

About N-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-2,2,2-trifluoroacetamide

N-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-2,2,2-trifluoroacetamide (PubChem CID 2133550) has the molecular formula C14H11F3N2O2S2 and a molecular weight of 360.38 g/mol. Its IUPAC name is N-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-2,2,2-trifluoroacetamide
PubChem CID2133550
Molecular FormulaC14H11F3N2O2S2
Molecular Weight360.38 g/mol
Exact Mass360.02
IUPAC NameN-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-2,2,2-trifluoroacetamide
SMILESCCN1C(=O)/C(=C\c2ccc(NC(=O)C(F)(F)F)cc2)SC1=S
InChIInChI=1S/C14H11F3N2O2S2/c1-2-19-11(20)10(23-13(19)22)7-8-3-5-9(6-4-8)18-12(21)14(15,16)17/h3-7H,2H2,1H3,(H,18,21)/b10-7+
InChIKeyJTHOBWWJEBINPW-JXMROGBWSA-N
XLogP3.41
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-4-iodobenzamide
CID 2312247
(5Z)-3-ethyl-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 2256447
3-ethyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4587575
5-[(4-bromophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350429
N-(4-fluorophenyl)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 16629098
(5E)-5-[(4-ethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6373648
N-(4-methylphenyl)-6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 6203334
2-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)acetamide
CID 1349181
(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2688345
N-(4-hydroxyphenyl)-4-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 16630298
4-[[2-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 16629247
2-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 2894168

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-2,2,2-trifluoroacetamide (CID 2133550) is N-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-2,2,2-trifluoroacetamide is CCN1C(=O)/C(=C\c2ccc(NC(=O)C(F)(F)F)cc2)SC1=S.
What is the InChIKey of N-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is JTHOBWWJEBINPW-JXMROGBWSA-N. The full InChI is InChI=1S/C14H11F3N2O2S2/c1-2-19-11(20)10(23-13(19)22)7-8-3-5-9(6-4-8)18-12(21)14(15,16)17/h3-7H,2H2,1H3,(H,18,21)/b10-7+.
What are the key properties of N-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-2,2,2-trifluoroacetamide?
N-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 360.38 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 2133550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).