(5Z)-5-[(4-methylphenyl)methylidene]-3-[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H14N2O2S4 — CID 88989215

IUPAC(5Z)-5-[(4-methylphenyl)methylidene]-3-[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(/C=C2\SC(=S)N(c3cccc(/C=C4\SC(=S)NC4=O)c3)C2=O)cc1
InChIInChI=1S/C21H14N2O2S4/c1-12-5-7-13(8-6-12)10-17-19(25)23(21(27)29-17)15-4-2-3-14(9-15)11-16-18(24)22-20(26)28-16/h2-11H,1H3,(H,22,24,26)/b16-11-,17-10-
InChIKeyDJKGQWXMORHEOT-ZTLHOUMVSA-N
MW454.62 g/mol
LogP4.89
Rot. Bonds3

About (5Z)-5-[(4-methylphenyl)methylidene]-3-[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(4-methylphenyl)methylidene]-3-[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 88989215) has the molecular formula C21H14N2O2S4 and a molecular weight of 454.62 g/mol. Its IUPAC name is (5Z)-5-[(4-methylphenyl)methylidene]-3-[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-methylphenyl)methylidene]-3-[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID88989215
Molecular FormulaC21H14N2O2S4
Molecular Weight454.62 g/mol
Exact Mass453.99
IUPAC Name(5Z)-5-[(4-methylphenyl)methylidene]-3-[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(/C=C2\SC(=S)N(c3cccc(/C=C4\SC(=S)NC4=O)c3)C2=O)cc1
InChIInChI=1S/C21H14N2O2S4/c1-12-5-7-13(8-6-12)10-17-19(25)23(21(27)29-17)15-4-2-3-14(9-15)11-16-18(24)22-20(26)28-16/h2-11H,1H3,(H,22,24,26)/b16-11-,17-10-
InChIKeyDJKGQWXMORHEOT-ZTLHOUMVSA-N
XLogP4.89
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze (5Z)-5-[(4-methylphenyl)methylidene]-3-[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

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Related Compounds

(5Z)-3-(3-chlorophenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6011877
(5E)-5-[[4-(4-methylphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71570691
3-(3-acetylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514305
(5E)-3-(3-chloro-4-methylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5293311
5-[(3-fluorophenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1419748
(5E)-3-(3-methoxyphenyl)-5-[(3-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 46666261
(5Z)-3-(2,6-dimethylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18838914
4-[[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
CID 4763232
3-(4-methylphenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377002
(5E)-5-[(3-bromophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377507
2-methyl-5-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 4761920
(5Z)-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139059666

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-methylphenyl)methylidene]-3-[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(4-methylphenyl)methylidene]-3-[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 88989215) is (5Z)-5-[(4-methylphenyl)methylidene]-3-[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(4-methylphenyl)methylidene]-3-[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(4-methylphenyl)methylidene]-3-[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(/C=C2\SC(=S)N(c3cccc(/C=C4\SC(=S)NC4=O)c3)C2=O)cc1.
What is the InChIKey of (5Z)-5-[(4-methylphenyl)methylidene]-3-[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is DJKGQWXMORHEOT-ZTLHOUMVSA-N. The full InChI is InChI=1S/C21H14N2O2S4/c1-12-5-7-13(8-6-12)10-17-19(25)23(21(27)29-17)15-4-2-3-14(9-15)11-16-18(24)22-20(26)28-16/h2-11H,1H3,(H,22,24,26)/b16-11-,17-10-.
What are the key properties of (5Z)-5-[(4-methylphenyl)methylidene]-3-[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(4-methylphenyl)methylidene]-3-[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 454.62 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-methylphenyl)methylidene]-3-[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 88989215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).