5-[[4-(dimethylamino)phenyl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one

C22H23N5O3S — CID 2904611

IUPAC5-[[4-(dimethylamino)phenyl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one
SMILESCN(C)c1ccc(C=C2SC(N3CCN(c4ccccc4[N+](=O)[O-])CC3)=NC2=O)cc1
InChIInChI=1S/C22H23N5O3S/c1-24(2)17-9-7-16(8-10-17)15-20-21(28)23-22(31-20)26-13-11-25(12-14-26)18-5-3-4-6-19(18)27(29)30/h3-10,15H,11-14H2,1-2H3
InChIKeyXASLHFKCLFRVRU-UHFFFAOYSA-N
MW437.53 g/mol
LogP3.45
Rot. Bonds4

About 5-[[4-(dimethylamino)phenyl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one

5-[[4-(dimethylamino)phenyl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one (PubChem CID 2904611) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is 5-[[4-(dimethylamino)phenyl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name5-[[4-(dimethylamino)phenyl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one
PubChem CID2904611
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name5-[[4-(dimethylamino)phenyl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one
SMILESCN(C)c1ccc(C=C2SC(N3CCN(c4ccccc4[N+](=O)[O-])CC3)=NC2=O)cc1
InChIInChI=1S/C22H23N5O3S/c1-24(2)17-9-7-16(8-10-17)15-20-21(28)23-22(31-20)26-13-11-25(12-14-26)18-5-3-4-6-19(18)27(29)30/h3-10,15H,11-14H2,1-2H3
InChIKeyXASLHFKCLFRVRU-UHFFFAOYSA-N
XLogP3.45
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-benzylidene-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 2906042
(5E)-5-[(4-hydroxyphenyl)methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 5350672
(5Z)-2-(azepan-1-yl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazol-4-one
CID 704656
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(4-ethylpiperazin-1-yl)-1,3-thiazol-4-one
CID 2185489
(5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 9247680
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(4-ethylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one
CID 2185488
2-[4-(2-nitrophenyl)piperazin-1-yl]-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 2905144
(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 6517590
5-[(4-chlorophenyl)methylidene]-2-[4-(2-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 1279353
4-[[2-[4-(2-methylphenyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-nitrophenolate
CID 1422678
(5E)-5-[(4-methylphenyl)methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
CID 11976631
5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 69013031

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(dimethylamino)phenyl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one?
The IUPAC name of 5-[[4-(dimethylamino)phenyl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one (CID 2904611) is 5-[[4-(dimethylamino)phenyl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one.
What is the SMILES notation for 5-[[4-(dimethylamino)phenyl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one?
The canonical SMILES for 5-[[4-(dimethylamino)phenyl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one is CN(C)c1ccc(C=C2SC(N3CCN(c4ccccc4[N+](=O)[O-])CC3)=NC2=O)cc1.
What is the InChIKey of 5-[[4-(dimethylamino)phenyl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one?
The InChIKey is XASLHFKCLFRVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-24(2)17-9-7-16(8-10-17)15-20-21(28)23-22(31-20)26-13-11-25(12-14-26)18-5-3-4-6-19(18)27(29)30/h3-10,15H,11-14H2,1-2H3.
What are the key properties of 5-[[4-(dimethylamino)phenyl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one?
5-[[4-(dimethylamino)phenyl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one has a molecular weight of 437.53 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(dimethylamino)phenyl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 2904611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).