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

C12H9NO2S2 — CID 1200985

IUPAC4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde
SMILESCN1C(=O)C(=Cc2ccc(C=O)cc2)SC1=S
InChIInChI=1S/C12H9NO2S2/c1-13-11(15)10(17-12(13)16)6-8-2-4-9(7-14)5-3-8/h2-7H,1H3
InChIKeyDLDRJVRRHBGGBZ-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.33
Rot. Bonds2

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

4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde (PubChem CID 1200985) has the molecular formula C12H9NO2S2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde.

Molecular Properties

Compound Name4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde
PubChem CID1200985
Molecular FormulaC12H9NO2S2
Molecular Weight263.34 g/mol
Exact Mass263.01
IUPAC Name4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde
SMILESCN1C(=O)C(=Cc2ccc(C=O)cc2)SC1=S
InChIInChI=1S/C12H9NO2S2/c1-13-11(15)10(17-12(13)16)6-8-2-4-9(7-14)5-3-8/h2-7H,1H3
InChIKeyDLDRJVRRHBGGBZ-UHFFFAOYSA-N
XLogP2.33
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(5E)-3-methyl-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1227392
(5Z)-5-[(4-iodophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6285247
5-[(4-bromophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1353884
4-[[3-[2-(dimethylamino)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
CID 4763211
(5E)-5-[(4-butoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2131365
4-[[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
CID 4763232
2-[4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 3411571
5-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2896088
(5E)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17471004
propan-2-yl 4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 4762802
3-methyl-5-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4762896
(5Z)-3-methyl-5-[(4-nonoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6133584

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde?
The IUPAC name of 4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde (CID 1200985) is 4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde.
What is the SMILES notation for 4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde?
The canonical SMILES for 4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde is CN1C(=O)C(=Cc2ccc(C=O)cc2)SC1=S.
What is the InChIKey of 4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde?
The InChIKey is DLDRJVRRHBGGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2S2/c1-13-11(15)10(17-12(13)16)6-8-2-4-9(7-14)5-3-8/h2-7H,1H3.
What are the key properties of 4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde?
4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde has a molecular weight of 263.34 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde is sourced from PubChem (CID 1200985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).