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

C18H14N2O2S2 — CID 2937852

IUPACN-[2-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1C=C1SC(=S)N(c2ccccc2)C1=O
InChIInChI=1S/C18H14N2O2S2/c1-12(21)19-15-10-6-5-7-13(15)11-16-17(22)20(18(23)24-16)14-8-3-2-4-9-14/h2-11H,1H3,(H,19,21)
InChIKeyCXRFPXLXKPGXAL-UHFFFAOYSA-N
MW354.46 g/mol
LogP4.05
Rot. Bonds3

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

N-[2-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]acetamide (PubChem CID 2937852) has the molecular formula C18H14N2O2S2 and a molecular weight of 354.46 g/mol. Its IUPAC name is N-[2-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]acetamide
PubChem CID2937852
Molecular FormulaC18H14N2O2S2
Molecular Weight354.46 g/mol
Exact Mass354.05
IUPAC NameN-[2-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1C=C1SC(=S)N(c2ccccc2)C1=O
InChIInChI=1S/C18H14N2O2S2/c1-12(21)19-15-10-6-5-7-13(15)11-16-17(22)20(18(23)24-16)14-8-3-2-4-9-14/h2-11H,1H3,(H,19,21)
InChIKeyCXRFPXLXKPGXAL-UHFFFAOYSA-N
XLogP4.05
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 54.05
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-[2-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]acetamide
CID 2190244
N-[4-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide
CID 18839010
N-[4-[(5E)-5-[(2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide
CID 2143033
2-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 58248417
(5Z)-3-(4-acetylphenyl)-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6135988
3-(4-acetylphenyl)-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514944
5-[(2,3-difluorophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 72689043
methyl 4-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 1383995
(5Z)-3-(4-anilinophenyl)-5-[(2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713706
(2E)-2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetic acid
CID 34552324
3-[5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 4761979
4-[(5Z)-5-[(2-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 9353406

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]acetamide?
The IUPAC name of N-[2-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]acetamide (CID 2937852) is N-[2-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]acetamide.
What is the SMILES notation for N-[2-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]acetamide?
The canonical SMILES for N-[2-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]acetamide is CC(=O)Nc1ccccc1C=C1SC(=S)N(c2ccccc2)C1=O.
What is the InChIKey of N-[2-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]acetamide?
The InChIKey is CXRFPXLXKPGXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2S2/c1-12(21)19-15-10-6-5-7-13(15)11-16-17(22)20(18(23)24-16)14-8-3-2-4-9-14/h2-11H,1H3,(H,19,21).
What are the key properties of N-[2-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]acetamide?
N-[2-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]acetamide has a molecular weight of 354.46 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]acetamide is sourced from PubChem (CID 2937852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).