4-[[3-(4-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde

C19H13NO3S2 — CID 4763244

IUPAC4-[[3-(4-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
SMILESCC(=O)c1ccc(N2C(=O)C(=Cc3ccc(C=O)cc3)SC2=S)cc1
InChIInChI=1S/C19H13NO3S2/c1-12(22)15-6-8-16(9-7-15)20-18(23)17(25-19(20)24)10-13-2-4-14(11-21)5-3-13/h2-11H,1H3
InChIKeyVUUUYPVHBNJGGQ-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.11
Rot. Bonds4

About 4-[[3-(4-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde

4-[[3-(4-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde (PubChem CID 4763244) has the molecular formula C19H13NO3S2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-[[3-(4-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde.

Molecular Properties

Compound Name4-[[3-(4-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
PubChem CID4763244
Molecular FormulaC19H13NO3S2
Molecular Weight367.45 g/mol
Exact Mass367.03
IUPAC Name4-[[3-(4-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
SMILESCC(=O)c1ccc(N2C(=O)C(=Cc3ccc(C=O)cc3)SC2=S)cc1
InChIInChI=1S/C19H13NO3S2/c1-12(22)15-6-8-16(9-7-15)20-18(23)17(25-19(20)24)10-13-2-4-14(11-21)5-3-13/h2-11H,1H3
InChIKeyVUUUYPVHBNJGGQ-UHFFFAOYSA-N
XLogP4.11
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
CID 4763232
2-[4-[(E)-[3-(4-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27411257
4-[(Z)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
CID 6207642
(5Z)-5-[(4-acetylphenyl)methylidene]-3-(4-fluoro-3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 58248409
(5Z)-3-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377265
3-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2838529
(5Z)-3-(4-acetylphenyl)-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6135988
3-(4-acetylphenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515126
methyl 4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 7300012
3-(4-acetylphenyl)-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514944
3-(3-acetylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514305
3-(4-acetylphenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515179

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde?
The IUPAC name of 4-[[3-(4-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde (CID 4763244) is 4-[[3-(4-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde.
What is the SMILES notation for 4-[[3-(4-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde?
The canonical SMILES for 4-[[3-(4-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde is CC(=O)c1ccc(N2C(=O)C(=Cc3ccc(C=O)cc3)SC2=S)cc1.
What is the InChIKey of 4-[[3-(4-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde?
The InChIKey is VUUUYPVHBNJGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO3S2/c1-12(22)15-6-8-16(9-7-15)20-18(23)17(25-19(20)24)10-13-2-4-14(11-21)5-3-13/h2-11H,1H3.
What are the key properties of 4-[[3-(4-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde?
4-[[3-(4-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde has a molecular weight of 367.45 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde is sourced from PubChem (CID 4763244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).