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

C18H19N5OS2 — CID 1235089

IUPAC5-[[4-(dimethylamino)phenyl]methylidene]-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cc(C)nc(NN2C(=O)C(=Cc3ccc(N(C)C)cc3)SC2=S)n1
InChIInChI=1S/C18H19N5OS2/c1-11-9-12(2)20-17(19-11)21-23-16(24)15(26-18(23)25)10-13-5-7-14(8-6-13)22(3)4/h5-10H,1-4H3,(H,19,20,21)
InChIKeyRHKQJQFNACORCP-UHFFFAOYSA-N
MW385.52 g/mol
LogP3.39
Rot. Bonds4

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

5-[[4-(dimethylamino)phenyl]methylidene]-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1235089) has the molecular formula C18H19N5OS2 and a molecular weight of 385.52 g/mol. Its IUPAC name is 5-[[4-(dimethylamino)phenyl]methylidene]-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[4-(dimethylamino)phenyl]methylidene]-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1235089
Molecular FormulaC18H19N5OS2
Molecular Weight385.52 g/mol
Exact Mass385.10
IUPAC Name5-[[4-(dimethylamino)phenyl]methylidene]-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cc(C)nc(NN2C(=O)C(=Cc3ccc(N(C)C)cc3)SC2=S)n1
InChIInChI=1S/C18H19N5OS2/c1-11-9-12(2)20-17(19-11)21-23-16(24)15(26-18(23)25)10-13-5-7-14(8-6-13)22(3)4/h5-10H,1-4H3,(H,19,20,21)
InChIKeyRHKQJQFNACORCP-UHFFFAOYSA-N
XLogP3.39
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.52
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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
(5Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2251640
3-tert-butyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515150
N-[5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide
CID 5239419
(5E)-3-acetyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6378720
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-hydroxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27409381
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2296493
N-[5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-hydroxy-3-methoxybenzamide
CID 2867088
N-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methoxybenzamide
CID 1379491
3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1416320
5-[[4-(dimethylamino)phenyl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5067884
(5Z)-3-benzyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1354361

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(dimethylamino)phenyl]methylidene]-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[4-(dimethylamino)phenyl]methylidene]-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1235089) is 5-[[4-(dimethylamino)phenyl]methylidene]-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[4-(dimethylamino)phenyl]methylidene]-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[4-(dimethylamino)phenyl]methylidene]-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cc(C)nc(NN2C(=O)C(=Cc3ccc(N(C)C)cc3)SC2=S)n1.
What is the InChIKey of 5-[[4-(dimethylamino)phenyl]methylidene]-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is RHKQJQFNACORCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS2/c1-11-9-12(2)20-17(19-11)21-23-16(24)15(26-18(23)25)10-13-5-7-14(8-6-13)22(3)4/h5-10H,1-4H3,(H,19,20,21).
What are the key properties of 5-[[4-(dimethylamino)phenyl]methylidene]-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[4-(dimethylamino)phenyl]methylidene]-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 385.52 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(dimethylamino)phenyl]methylidene]-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1235089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).