(5Z)-2-(1,3-dihydroxypropan-2-ylimino)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidin-4-one

C14H16N2O3S2 — CID 178186267

IUPAC(5Z)-2-(1,3-dihydroxypropan-2-ylimino)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCSc1ccc(/C=C2\S/C(=N/C(CO)CO)NC2=O)cc1
InChIInChI=1S/C14H16N2O3S2/c1-20-11-4-2-9(3-5-11)6-12-13(19)16-14(21-12)15-10(7-17)8-18/h2-6,10,17-18H,7-8H2,1H3,(H,15,16,19)/b12-6-
InChIKeySQTVMTKFLBDZGX-SDQBBNPISA-N
MW324.43 g/mol
LogP1.32
Rot. Bonds5

About (5Z)-2-(1,3-dihydroxypropan-2-ylimino)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(1,3-dihydroxypropan-2-ylimino)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 178186267) has the molecular formula C14H16N2O3S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is (5Z)-2-(1,3-dihydroxypropan-2-ylimino)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(1,3-dihydroxypropan-2-ylimino)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID178186267
Molecular FormulaC14H16N2O3S2
Molecular Weight324.43 g/mol
Exact Mass324.06
IUPAC Name(5Z)-2-(1,3-dihydroxypropan-2-ylimino)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCSc1ccc(/C=C2\S/C(=N/C(CO)CO)NC2=O)cc1
InChIInChI=1S/C14H16N2O3S2/c1-20-11-4-2-9(3-5-11)6-12-13(19)16-14(21-12)15-10(7-17)8-18/h2-6,10,17-18H,7-8H2,1H3,(H,15,16,19)/b12-6-
InChIKeySQTVMTKFLBDZGX-SDQBBNPISA-N
XLogP1.32
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-2-(2-methylphenyl)imino-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135490206
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135448778
(5E)-2-(1-hydroxy-3-phenylpropan-2-yl)imino-5-[(2-methyl-1,3-benzoxazol-6-yl)methylidene]-1,3-thiazolidin-4-one
CID 135454864
(5Z)-2-(4-chlorophenyl)imino-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1,3-thiazolidin-4-one
CID 137043407
(2E,5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-hydroxyimino-1,3-thiazolidin-4-one
CID 135648181
5-[(4-ethylphenyl)methylidene]-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 135473662
(5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-hydroxyimino-1,3-thiazolidin-4-one
CID 137239593
5-[(4-tert-butylphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135444255
(5E)-5-[(4-tert-butylphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135618933
5-[(4-hydroxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135452040
N-[4-[[5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide
CID 135483146
(5Z)-5-[[4-(dihydroxymethyl)phenyl]methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 155313542

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(1,3-dihydroxypropan-2-ylimino)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(1,3-dihydroxypropan-2-ylimino)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidin-4-one (CID 178186267) is (5Z)-2-(1,3-dihydroxypropan-2-ylimino)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(1,3-dihydroxypropan-2-ylimino)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(1,3-dihydroxypropan-2-ylimino)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidin-4-one is CSc1ccc(/C=C2\S/C(=N/C(CO)CO)NC2=O)cc1.
What is the InChIKey of (5Z)-2-(1,3-dihydroxypropan-2-ylimino)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is SQTVMTKFLBDZGX-SDQBBNPISA-N. The full InChI is InChI=1S/C14H16N2O3S2/c1-20-11-4-2-9(3-5-11)6-12-13(19)16-14(21-12)15-10(7-17)8-18/h2-6,10,17-18H,7-8H2,1H3,(H,15,16,19)/b12-6-.
What are the key properties of (5Z)-2-(1,3-dihydroxypropan-2-ylimino)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(1,3-dihydroxypropan-2-ylimino)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 324.43 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(1,3-dihydroxypropan-2-ylimino)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 178186267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).