(4E)-4-[(2,4-dichloro-1,3-thiazol-5-yl)methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione

C20H12Cl2N2O2S — CID 2416689

IUPAC(4E)-4-[(2,4-dichloro-1,3-thiazol-5-yl)methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione
SMILESCc1ccc(N2C(=O)/C(=C/c3sc(Cl)nc3Cl)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H12Cl2N2O2S/c1-11-6-8-12(9-7-11)24-18(25)14-5-3-2-4-13(14)15(19(24)26)10-16-17(21)23-20(22)27-16/h2-10H,1H3/b15-10+
InChIKeyPQIJHZKODQAEPY-XNTDXEJSSA-N
MW415.30 g/mol
LogP5.49
Rot. Bonds2

About (4E)-4-[(2,4-dichloro-1,3-thiazol-5-yl)methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione

(4E)-4-[(2,4-dichloro-1,3-thiazol-5-yl)methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione (PubChem CID 2416689) has the molecular formula C20H12Cl2N2O2S and a molecular weight of 415.30 g/mol. Its IUPAC name is (4E)-4-[(2,4-dichloro-1,3-thiazol-5-yl)methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2,4-dichloro-1,3-thiazol-5-yl)methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione
PubChem CID2416689
Molecular FormulaC20H12Cl2N2O2S
Molecular Weight415.30 g/mol
Exact Mass414.00
IUPAC Name(4E)-4-[(2,4-dichloro-1,3-thiazol-5-yl)methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione
SMILESCc1ccc(N2C(=O)/C(=C/c3sc(Cl)nc3Cl)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H12Cl2N2O2S/c1-11-6-8-12(9-7-11)24-18(25)14-5-3-2-4-13(14)15(19(24)26)10-16-17(21)23-20(22)27-16/h2-10H,1H3/b15-10+
InChIKeyPQIJHZKODQAEPY-XNTDXEJSSA-N
XLogP5.49
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.30
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3Z)-2-(4-methylphenyl)-3-(trimethylsilylmethylidene)isoindol-1-one
CID 177436247
2-[4-[(4-methylphenyl)diazenyl]phenyl]isoindole-1,3-dione
CID 4677085
(4E)-2-(4-chlorophenyl)-4-[(2-chloroquinolin-3-yl)methylidene]isoquinoline-1,3-dione
CID 122374894
(4Z)-4-[(3-methoxyphenyl)methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione
CID 9446982
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
(4Z)-2-(4-methylphenyl)-4-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]isoquinoline-1,3-dione
CID 46534757
2-[4-(4-methylphenyl)sulfanylphenyl]isoindole-1,3-dione
CID 168518003
(4Z)-2-(3-methylphenyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]isoquinoline-1,3-dione
CID 2432201
5,6-dichloro-2-(4-methylphenyl)isoindole-1,3-dione
CID 818224
(4E)-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione
CID 2459368
2-[4-(4-methylpyrazol-1-yl)phenyl]isoindole-1,3-dione
CID 168518111
4-[(4-ethylpiperazin-4-ium-1-yl)methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione
CID 7008418

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,4-dichloro-1,3-thiazol-5-yl)methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione?
The IUPAC name of (4E)-4-[(2,4-dichloro-1,3-thiazol-5-yl)methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione (CID 2416689) is (4E)-4-[(2,4-dichloro-1,3-thiazol-5-yl)methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione.
What is the SMILES notation for (4E)-4-[(2,4-dichloro-1,3-thiazol-5-yl)methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione?
The canonical SMILES for (4E)-4-[(2,4-dichloro-1,3-thiazol-5-yl)methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione is Cc1ccc(N2C(=O)/C(=C/c3sc(Cl)nc3Cl)c3ccccc3C2=O)cc1.
What is the InChIKey of (4E)-4-[(2,4-dichloro-1,3-thiazol-5-yl)methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione?
The InChIKey is PQIJHZKODQAEPY-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H12Cl2N2O2S/c1-11-6-8-12(9-7-11)24-18(25)14-5-3-2-4-13(14)15(19(24)26)10-16-17(21)23-20(22)27-16/h2-10H,1H3/b15-10+.
What are the key properties of (4E)-4-[(2,4-dichloro-1,3-thiazol-5-yl)methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione?
(4E)-4-[(2,4-dichloro-1,3-thiazol-5-yl)methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione has a molecular weight of 415.30 g/mol, XLogP of 5.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,4-dichloro-1,3-thiazol-5-yl)methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione is sourced from PubChem (CID 2416689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).