(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one

C22H25N3OS — CID 70682391

IUPAC(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one
SMILESCC(C)CN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N/c1ccccc1
InChIInChI=1S/C22H25N3OS/c1-16(2)15-25-21(26)20(14-17-10-12-19(13-11-17)24(3)4)27-22(25)23-18-8-6-5-7-9-18/h5-14,16H,15H2,1-4H3/b20-14-,23-22+
InChIKeyYIKHZETYWAYNBC-JHHKTYBCSA-N
MW379.53 g/mol
LogP5.01
Rot. Bonds5

About (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one

(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 70682391) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID70682391
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC Name(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one
SMILESCC(C)CN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N/c1ccccc1
InChIInChI=1S/C22H25N3OS/c1-16(2)15-25-21(26)20(14-17-10-12-19(13-11-17)24(3)4)27-22(25)23-18-8-6-5-7-9-18/h5-14,16H,15H2,1-4H3/b20-14-,23-22+
InChIKeyYIKHZETYWAYNBC-JHHKTYBCSA-N
XLogP5.01
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.53
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one (CID 70682391) is (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one is CC(C)CN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N/c1ccccc1.
What is the InChIKey of (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is YIKHZETYWAYNBC-JHHKTYBCSA-N. The full InChI is InChI=1S/C22H25N3OS/c1-16(2)15-25-21(26)20(14-17-10-12-19(13-11-17)24(3)4)27-22(25)23-18-8-6-5-7-9-18/h5-14,16H,15H2,1-4H3/b20-14-,23-22+.
What are the key properties of (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one?
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 379.53 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 70682391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).