2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one

C20H19ClN4O3S — CID 87654957

IUPAC2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCOc1cc(C=C2SC(N3CCN(c4cccc(Cl)n4)CC3)=NC2=O)ccc1O
InChIInChI=1S/C20H19ClN4O3S/c1-28-15-11-13(5-6-14(15)26)12-16-19(27)23-20(29-16)25-9-7-24(8-10-25)18-4-2-3-17(21)22-18/h2-6,11-12,26H,7-10H2,1H3
InChIKeyIQRHRRMWDCANKZ-UHFFFAOYSA-N
MW430.92 g/mol
LogP3.24
Rot. Bonds3

About 2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one

2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 87654957) has the molecular formula C20H19ClN4O3S and a molecular weight of 430.92 g/mol. Its IUPAC name is 2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one
PubChem CID87654957
Molecular FormulaC20H19ClN4O3S
Molecular Weight430.92 g/mol
Exact Mass430.09
IUPAC Name2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCOc1cc(C=C2SC(N3CCN(c4cccc(Cl)n4)CC3)=NC2=O)ccc1O
InChIInChI=1S/C20H19ClN4O3S/c1-28-15-11-13(5-6-14(15)26)12-16-19(27)23-20(29-16)25-9-7-24(8-10-25)18-4-2-3-17(21)22-18/h2-6,11-12,26H,7-10H2,1H3
InChIKeyIQRHRRMWDCANKZ-UHFFFAOYSA-N
XLogP3.24
TPSA78.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.92
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one (CID 87654957) is 2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one is COc1cc(C=C2SC(N3CCN(c4cccc(Cl)n4)CC3)=NC2=O)ccc1O.
What is the InChIKey of 2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is IQRHRRMWDCANKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3S/c1-28-15-11-13(5-6-14(15)26)12-16-19(27)23-20(29-16)25-9-7-24(8-10-25)18-4-2-3-17(21)22-18/h2-6,11-12,26H,7-10H2,1H3.
What are the key properties of 2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one?
2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 430.92 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 87654957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).