(5Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C17H16N4O2S2 — CID 2251640

IUPAC(5Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccccc1/C=C1\SC(=S)N(Nc2nc(C)cc(C)n2)C1=O
InChIInChI=1S/C17H16N4O2S2/c1-10-8-11(2)19-16(18-10)20-21-15(22)14(25-17(21)24)9-12-6-4-5-7-13(12)23-3/h4-9H,1-3H3,(H,18,19,20)/b14-9-
InChIKeyYWDAARKZWPIJRZ-ZROIWOOFSA-N
MW372.48 g/mol
LogP3.33
Rot. Bonds4

About (5Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2251640) has the molecular formula C17H16N4O2S2 and a molecular weight of 372.48 g/mol. Its IUPAC name is (5Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2251640
Molecular FormulaC17H16N4O2S2
Molecular Weight372.48 g/mol
Exact Mass372.07
IUPAC Name(5Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccccc1/C=C1\SC(=S)N(Nc2nc(C)cc(C)n2)C1=O
InChIInChI=1S/C17H16N4O2S2/c1-10-8-11(2)19-16(18-10)20-21-15(22)14(25-17(21)24)9-12-6-4-5-7-13(12)23-3/h4-9H,1-3H3,(H,18,19,20)/b14-9-
InChIKeyYWDAARKZWPIJRZ-ZROIWOOFSA-N
XLogP3.33
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.48
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

(5Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2248574
5-[[4-(dimethylamino)phenyl]methylidene]-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1235089
(5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354410
N-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide
CID 2867264
3-chloro-N-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1388450
4-fluoro-N-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1388508
(5Z)-3-(3-bromophenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1394395
(5E)-3-(2-aminoethyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 39149094
8-[[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
CID 98360913
(5Z)-3-anilino-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 1363961
methyl 2-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19197945
(5Z)-3-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18880261

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2251640) is (5Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccccc1/C=C1\SC(=S)N(Nc2nc(C)cc(C)n2)C1=O.
What is the InChIKey of (5Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is YWDAARKZWPIJRZ-ZROIWOOFSA-N. The full InChI is InChI=1S/C17H16N4O2S2/c1-10-8-11(2)19-16(18-10)20-21-15(22)14(25-17(21)24)9-12-6-4-5-7-13(12)23-3/h4-9H,1-3H3,(H,18,19,20)/b14-9-.
What are the key properties of (5Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 372.48 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2251640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).