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

C21H20N4O4S — CID 18590156

IUPAC(5E)-5-[(4-methoxyphenyl)methylidene]-2-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one
SMILESCOc1ccc(/C=C2/SC(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)=NC2=O)cc1
InChIInChI=1S/C21H20N4O4S/c1-29-18-8-2-15(3-9-18)14-19-20(26)22-21(30-19)24-12-10-23(11-13-24)16-4-6-17(7-5-16)25(27)28/h2-9,14H,10-13H2,1H3/b19-14+
InChIKeyYKBQIBAIRTYNFD-XMHGGMMESA-N
MW424.48 g/mol
LogP3.40
Rot. Bonds4

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

(5E)-5-[(4-methoxyphenyl)methylidene]-2-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one (PubChem CID 18590156) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is (5E)-5-[(4-methoxyphenyl)methylidene]-2-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-methoxyphenyl)methylidene]-2-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one
PubChem CID18590156
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC Name(5E)-5-[(4-methoxyphenyl)methylidene]-2-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one
SMILESCOc1ccc(/C=C2/SC(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)=NC2=O)cc1
InChIInChI=1S/C21H20N4O4S/c1-29-18-8-2-15(3-9-18)14-19-20(26)22-21(30-19)24-12-10-23(11-13-24)16-4-6-17(7-5-16)25(27)28/h2-9,14H,10-13H2,1H3/b19-14+
InChIKeyYKBQIBAIRTYNFD-XMHGGMMESA-N
XLogP3.40
TPSA88.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-methoxyphenyl)methylidene]-2-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-[(4-methoxyphenyl)methylidene]-2-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one (CID 18590156) is (5E)-5-[(4-methoxyphenyl)methylidene]-2-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-5-[(4-methoxyphenyl)methylidene]-2-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-[(4-methoxyphenyl)methylidene]-2-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one is COc1ccc(/C=C2/SC(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)=NC2=O)cc1.
What is the InChIKey of (5E)-5-[(4-methoxyphenyl)methylidene]-2-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one?
The InChIKey is YKBQIBAIRTYNFD-XMHGGMMESA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-29-18-8-2-15(3-9-18)14-19-20(26)22-21(30-19)24-12-10-23(11-13-24)16-4-6-17(7-5-16)25(27)28/h2-9,14H,10-13H2,1H3/b19-14+.
What are the key properties of (5E)-5-[(4-methoxyphenyl)methylidene]-2-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one?
(5E)-5-[(4-methoxyphenyl)methylidene]-2-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one has a molecular weight of 424.48 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-methoxyphenyl)methylidene]-2-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 18590156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).