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

C17H20N4O3S — CID 9247680

IUPAC(5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
SMILESCN(C)c1ccc(/C=C2\SC(N3CCCCC3)=NC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H20N4O3S/c1-19(2)13-7-6-12(10-14(13)21(23)24)11-15-16(22)18-17(25-15)20-8-4-3-5-9-20/h6-7,10-11H,3-5,8-9H2,1-2H3/b15-11-
InChIKeyONZUKCCJSLLRPD-PTNGSMBKSA-N
MW360.44 g/mol
LogP3.12
Rot. Bonds3

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

(5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one (PubChem CID 9247680) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is (5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
PubChem CID9247680
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name(5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
SMILESCN(C)c1ccc(/C=C2\SC(N3CCCCC3)=NC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H20N4O3S/c1-19(2)13-7-6-12(10-14(13)21(23)24)11-15-16(22)18-17(25-15)20-8-4-3-5-9-20/h6-7,10-11H,3-5,8-9H2,1-2H3/b15-11-
InChIKeyONZUKCCJSLLRPD-PTNGSMBKSA-N
XLogP3.12
TPSA79.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(5Z)-2-(azepan-1-yl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazol-4-one
CID 704656
5-[[4-(dimethylamino)phenyl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 2904611
(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 8815085
(5Z)-5-[[3-[(Z)-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-ylidene)methyl]phenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 30230258
(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 1422423
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-piperidin-1-yl-1,3-thiazol-4-one
CID 795209
(5E)-2-(azepan-1-yl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 695230
5-benzylidene-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 2906042
(5Z)-2-(azepan-1-yl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 676196
4-[[2-[4-(2-methylphenyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-nitrophenolate
CID 1422678
(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 684176
(5E)-5-[(4-hydroxyphenyl)methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 5350672

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one (CID 9247680) is (5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one is CN(C)c1ccc(/C=C2\SC(N3CCCCC3)=NC2=O)cc1[N+](=O)[O-].
What is the InChIKey of (5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The InChIKey is ONZUKCCJSLLRPD-PTNGSMBKSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-19(2)13-7-6-12(10-14(13)21(23)24)11-15-16(22)18-17(25-15)20-8-4-3-5-9-20/h6-7,10-11H,3-5,8-9H2,1-2H3/b15-11-.
What are the key properties of (5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
(5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one has a molecular weight of 360.44 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 9247680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).