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

C16H14N4O2S2 — CID 2248574

IUPAC(5Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cc(C)nc(NN2C(=O)/C(=C/c3ccc(O)cc3)SC2=S)n1
InChIInChI=1S/C16H14N4O2S2/c1-9-7-10(2)18-15(17-9)19-20-14(22)13(24-16(20)23)8-11-3-5-12(21)6-4-11/h3-8,21H,1-2H3,(H,17,18,19)/b13-8-
InChIKeyOQCYDPMOBIFKGI-JYRVWZFOSA-N
MW358.45 g/mol
LogP3.03
Rot. Bonds3

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

(5Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2248574) has the molecular formula C16H14N4O2S2 and a molecular weight of 358.45 g/mol. Its IUPAC name is (5Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2248574
Molecular FormulaC16H14N4O2S2
Molecular Weight358.45 g/mol
Exact Mass358.06
IUPAC Name(5Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cc(C)nc(NN2C(=O)/C(=C/c3ccc(O)cc3)SC2=S)n1
InChIInChI=1S/C16H14N4O2S2/c1-9-7-10(2)18-15(17-9)19-20-14(22)13(24-16(20)23)8-11-3-5-12(21)6-4-11/h3-8,21H,1-2H3,(H,17,18,19)/b13-8-
InChIKeyOQCYDPMOBIFKGI-JYRVWZFOSA-N
XLogP3.03
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.03
H-Bond Donors ≤ 52
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

5-[[4-(dimethylamino)phenyl]methylidene]-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1235089
(5Z)-3-anilino-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2261034
3-anilino-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1366182
(5Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2251640
5-[(4-hydroxyphenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350494
4-[(Z)-[3-[(4-hydroxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 6206379
N-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 1358597
3-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2838529
(5Z)-3-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377265
(5Z)-3-(2,6-dimethylphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18838917
3-butan-2-yl-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 172878684
2-[5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 3110957

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2248574) is (5Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cc(C)nc(NN2C(=O)/C(=C/c3ccc(O)cc3)SC2=S)n1.
What is the InChIKey of (5Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is OQCYDPMOBIFKGI-JYRVWZFOSA-N. The full InChI is InChI=1S/C16H14N4O2S2/c1-9-7-10(2)18-15(17-9)19-20-14(22)13(24-16(20)23)8-11-3-5-12(21)6-4-11/h3-8,21H,1-2H3,(H,17,18,19)/b13-8-.
What are the key properties of (5Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 358.45 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 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-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2248574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).