(3E)-3-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]pyrrolidine-2,5-dione

C14H10N2O3S2 — CID 132560316

IUPAC(3E)-3-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)/C(=C3/CC(=O)NC3=O)SC2=S)cc1
InChIInChI=1S/C14H10N2O3S2/c1-7-2-4-8(5-3-7)16-13(19)11(21-14(16)20)9-6-10(17)15-12(9)18/h2-5H,6H2,1H3,(H,15,17,18)/b11-9+
InChIKeyMAOHHZHGFZJDTJ-PKNBQFBNSA-N
MW318.38 g/mol
LogP1.66
Rot. Bonds1

About (3E)-3-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]pyrrolidine-2,5-dione

(3E)-3-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]pyrrolidine-2,5-dione (PubChem CID 132560316) has the molecular formula C14H10N2O3S2 and a molecular weight of 318.38 g/mol. Its IUPAC name is (3E)-3-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]pyrrolidine-2,5-dione
PubChem CID132560316
Molecular FormulaC14H10N2O3S2
Molecular Weight318.38 g/mol
Exact Mass318.01
IUPAC Name(3E)-3-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)/C(=C3/CC(=O)NC3=O)SC2=S)cc1
InChIInChI=1S/C14H10N2O3S2/c1-7-2-4-8(5-3-7)16-13(19)11(21-14(16)20)9-6-10(17)15-12(9)18/h2-5H,6H2,1H3,(H,15,17,18)/b11-9+
InChIKeyMAOHHZHGFZJDTJ-PKNBQFBNSA-N
XLogP1.66
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)pyrrolidine-2,5-dione
CID 132560312
(5E)-5-[2-(4-methylphenyl)-3-oxoisoindol-1-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 171978486
(5E)-3-(4-ethoxyphenyl)-5-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6388432
4-[[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
CID 4763232
3-(2,4-dimethylphenyl)-5-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4762948
3-(4-methylphenyl)-5-(2-oxo-1-prop-2-enylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4267809
(5Z)-5-(1-heptyl-2-oxoindol-3-ylidene)-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19165116
(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
methyl 2-[(3Z)-3-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetate
CID 19168275
5-[(4-methoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 590895
(5E)-5-(anthracen-9-ylmethylidene)-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2132770
(5E)-5-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5472509

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]pyrrolidine-2,5-dione (CID 132560316) is (3E)-3-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]pyrrolidine-2,5-dione is Cc1ccc(N2C(=O)/C(=C3/CC(=O)NC3=O)SC2=S)cc1.
What is the InChIKey of (3E)-3-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]pyrrolidine-2,5-dione?
The InChIKey is MAOHHZHGFZJDTJ-PKNBQFBNSA-N. The full InChI is InChI=1S/C14H10N2O3S2/c1-7-2-4-8(5-3-7)16-13(19)11(21-14(16)20)9-6-10(17)15-12(9)18/h2-5H,6H2,1H3,(H,15,17,18)/b11-9+.
What are the key properties of (3E)-3-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]pyrrolidine-2,5-dione?
(3E)-3-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]pyrrolidine-2,5-dione has a molecular weight of 318.38 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 132560316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).