5-[[4-[(N-methyl-4-propan-2-ylanilino)methyl]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one

C22H24N2OS2 — CID 68893555

IUPAC5-[[4-[(N-methyl-4-propan-2-ylanilino)methyl]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
SMILESCSC1=NC(=O)C(=Cc2ccc(CN(C)c3ccc(C(C)C)cc3)cc2)S1
InChIInChI=1S/C22H24N2OS2/c1-15(2)18-9-11-19(12-10-18)24(3)14-17-7-5-16(6-8-17)13-20-21(25)23-22(26-4)27-20/h5-13,15H,14H2,1-4H3
InChIKeyLAJKKMCVFWKNFX-UHFFFAOYSA-N
MW396.58 g/mol
LogP5.78
Rot. Bonds5

About 5-[[4-[(N-methyl-4-propan-2-ylanilino)methyl]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one

5-[[4-[(N-methyl-4-propan-2-ylanilino)methyl]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one (PubChem CID 68893555) has the molecular formula C22H24N2OS2 and a molecular weight of 396.58 g/mol. Its IUPAC name is 5-[[4-[(N-methyl-4-propan-2-ylanilino)methyl]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one.

Molecular Properties

Compound Name5-[[4-[(N-methyl-4-propan-2-ylanilino)methyl]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
PubChem CID68893555
Molecular FormulaC22H24N2OS2
Molecular Weight396.58 g/mol
Exact Mass396.13
IUPAC Name5-[[4-[(N-methyl-4-propan-2-ylanilino)methyl]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
SMILESCSC1=NC(=O)C(=Cc2ccc(CN(C)c3ccc(C(C)C)cc3)cc2)S1
InChIInChI=1S/C22H24N2OS2/c1-15(2)18-9-11-19(12-10-18)24(3)14-17-7-5-16(6-8-17)13-20-21(25)23-22(26-4)27-20/h5-13,15H,14H2,1-4H3
InChIKeyLAJKKMCVFWKNFX-UHFFFAOYSA-N
XLogP5.78
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.58
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(N-methyl-4-propan-2-ylanilino)methyl]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one?
The IUPAC name of 5-[[4-[(N-methyl-4-propan-2-ylanilino)methyl]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one (CID 68893555) is 5-[[4-[(N-methyl-4-propan-2-ylanilino)methyl]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one.
What is the SMILES notation for 5-[[4-[(N-methyl-4-propan-2-ylanilino)methyl]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one?
The canonical SMILES for 5-[[4-[(N-methyl-4-propan-2-ylanilino)methyl]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one is CSC1=NC(=O)C(=Cc2ccc(CN(C)c3ccc(C(C)C)cc3)cc2)S1.
What is the InChIKey of 5-[[4-[(N-methyl-4-propan-2-ylanilino)methyl]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one?
The InChIKey is LAJKKMCVFWKNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2OS2/c1-15(2)18-9-11-19(12-10-18)24(3)14-17-7-5-16(6-8-17)13-20-21(25)23-22(26-4)27-20/h5-13,15H,14H2,1-4H3.
What are the key properties of 5-[[4-[(N-methyl-4-propan-2-ylanilino)methyl]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one?
5-[[4-[(N-methyl-4-propan-2-ylanilino)methyl]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one has a molecular weight of 396.58 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(N-methyl-4-propan-2-ylanilino)methyl]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one is sourced from PubChem (CID 68893555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).