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

C27H23ClN4O4S — CID 3562794

IUPAC2-[4-(4-chlorophenyl)piperazin-1-yl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCN(c3ccc(Cl)cc3)CC2)SC1=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C27H23ClN4O4S/c28-21-5-9-22(10-6-21)30-13-15-31(16-14-30)27-29-26(33)25(37-27)17-19-3-11-24(12-4-19)36-18-20-1-7-23(8-2-20)32(34)35/h1-12,17H,13-16,18H2
InChIKeyYOMUAPSIPWERNX-UHFFFAOYSA-N
MW535.03 g/mol
LogP5.62
Rot. Bonds6

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

2-[4-(4-chlorophenyl)piperazin-1-yl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one (PubChem CID 3562794) has the molecular formula C27H23ClN4O4S and a molecular weight of 535.03 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)piperazin-1-yl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)piperazin-1-yl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
PubChem CID3562794
Molecular FormulaC27H23ClN4O4S
Molecular Weight535.03 g/mol
Exact Mass534.11
IUPAC Name2-[4-(4-chlorophenyl)piperazin-1-yl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCN(c3ccc(Cl)cc3)CC2)SC1=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C27H23ClN4O4S/c28-21-5-9-22(10-6-21)30-13-15-31(16-14-30)27-29-26(33)25(37-27)17-19-3-11-24(12-4-19)36-18-20-1-7-23(8-2-20)32(34)35/h1-12,17H,13-16,18H2
InChIKeyYOMUAPSIPWERNX-UHFFFAOYSA-N
XLogP5.62
TPSA88.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.03
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

(5E)-5-[(4-methoxyphenyl)methylidene]-2-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 18590156
5-[(4-butoxyphenyl)methylidene]-2-[4-(4-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 2905176
(5E)-2-[4-(4-nitrophenyl)piperazin-1-yl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 34879969
2-[4-(4-methylphenyl)piperazin-1-yl]-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 3758936
5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
CID 4753498
(5Z)-2-[4-(4-chlorophenyl)piperazin-1-yl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 1345920
5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4995756
(5Z)-2-(4-methylpiperazin-1-yl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 2000831
(6E)-5-imino-2-morpholin-4-yl-6-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46260151
(5E)-2-[4-(4-nitrophenyl)piperazin-1-yl]-5-[(2-propoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 34880029
5-[(4-chlorophenyl)methylidene]-3-[6-[4-[5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4759689
1-(4-nitrophenyl)-4-[(4-phenylmethoxyphenyl)methyl]piperazine
CID 2846057

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)piperazin-1-yl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-[4-(4-chlorophenyl)piperazin-1-yl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one (CID 3562794) is 2-[4-(4-chlorophenyl)piperazin-1-yl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-[4-(4-chlorophenyl)piperazin-1-yl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-[4-(4-chlorophenyl)piperazin-1-yl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one is O=C1N=C(N2CCN(c3ccc(Cl)cc3)CC2)SC1=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-[4-(4-chlorophenyl)piperazin-1-yl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The InChIKey is YOMUAPSIPWERNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O4S/c28-21-5-9-22(10-6-21)30-13-15-31(16-14-30)27-29-26(33)25(37-27)17-19-3-11-24(12-4-19)36-18-20-1-7-23(8-2-20)32(34)35/h1-12,17H,13-16,18H2.
What are the key properties of 2-[4-(4-chlorophenyl)piperazin-1-yl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one?
2-[4-(4-chlorophenyl)piperazin-1-yl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one has a molecular weight of 535.03 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)piperazin-1-yl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 3562794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).