(4Z)-2-(4-methylphenyl)-4-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]isoquinoline-1,3-dione

C27H20N2O3S — CID 46534757

IUPAC(4Z)-2-(4-methylphenyl)-4-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]isoquinoline-1,3-dione
SMILESCc1ccc(N2C(=O)/C(=C\c3ccc(OCc4cscn4)cc3)c3ccccc3C2=O)cc1
InChIInChI=1S/C27H20N2O3S/c1-18-6-10-21(11-7-18)29-26(30)24-5-3-2-4-23(24)25(27(29)31)14-19-8-12-22(13-9-19)32-15-20-16-33-17-28-20/h2-14,16-17H,15H2,1H3/b25-14-
InChIKeyJYMHKVYAXLVHOC-QFEZKATASA-N
MW452.54 g/mol
LogP5.76
Rot. Bonds5

About (4Z)-2-(4-methylphenyl)-4-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]isoquinoline-1,3-dione

(4Z)-2-(4-methylphenyl)-4-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]isoquinoline-1,3-dione (PubChem CID 46534757) has the molecular formula C27H20N2O3S and a molecular weight of 452.54 g/mol. Its IUPAC name is (4Z)-2-(4-methylphenyl)-4-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4Z)-2-(4-methylphenyl)-4-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]isoquinoline-1,3-dione
PubChem CID46534757
Molecular FormulaC27H20N2O3S
Molecular Weight452.54 g/mol
Exact Mass452.12
IUPAC Name(4Z)-2-(4-methylphenyl)-4-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]isoquinoline-1,3-dione
SMILESCc1ccc(N2C(=O)/C(=C\c3ccc(OCc4cscn4)cc3)c3ccccc3C2=O)cc1
InChIInChI=1S/C27H20N2O3S/c1-18-6-10-21(11-7-18)29-26(30)24-5-3-2-4-23(24)25(27(29)31)14-19-8-12-22(13-9-19)32-15-20-16-33-17-28-20/h2-14,16-17H,15H2,1H3/b25-14-
InChIKeyJYMHKVYAXLVHOC-QFEZKATASA-N
XLogP5.76
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.54
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-3-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]-1-benzofuran-2-one
CID 95930485
(4Z)-4-[(4-ethoxyphenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione
CID 7971937
(4Z)-2-(4-ethoxyphenyl)-4-(naphthalen-2-ylmethylidene)isoquinoline-1,3-dione
CID 7912485
(4Z)-4-[(3-methoxyphenyl)methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione
CID 9446982
(4Z)-4-[(4-ethoxyphenyl)methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione
CID 18291388
(4Z)-5-methyl-2-(4-methylphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]pyrazol-3-one
CID 5430044
(5E)-3-(4-methylphenyl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6380485
(5E)-3-(3-ethylphenyl)-2-sulfanylidene-5-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]imidazolidin-4-one
CID 46534735
(4E)-4-[(2,4-dichloro-1,3-thiazol-5-yl)methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione
CID 2416689
(5Z)-5-[(4-methoxyphenyl)methylidene]-1-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-diazinane-2,4,6-trione
CID 2278759
2-[4-(1,3-thiazol-4-yl)phenyl]isoindole-1,3-dione
CID 168519133
(5Z)-1-(4-bromophenyl)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 92949479

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(4-methylphenyl)-4-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]isoquinoline-1,3-dione?
The IUPAC name of (4Z)-2-(4-methylphenyl)-4-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]isoquinoline-1,3-dione (CID 46534757) is (4Z)-2-(4-methylphenyl)-4-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]isoquinoline-1,3-dione.
What is the SMILES notation for (4Z)-2-(4-methylphenyl)-4-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]isoquinoline-1,3-dione?
The canonical SMILES for (4Z)-2-(4-methylphenyl)-4-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]isoquinoline-1,3-dione is Cc1ccc(N2C(=O)/C(=C\c3ccc(OCc4cscn4)cc3)c3ccccc3C2=O)cc1.
What is the InChIKey of (4Z)-2-(4-methylphenyl)-4-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]isoquinoline-1,3-dione?
The InChIKey is JYMHKVYAXLVHOC-QFEZKATASA-N. The full InChI is InChI=1S/C27H20N2O3S/c1-18-6-10-21(11-7-18)29-26(30)24-5-3-2-4-23(24)25(27(29)31)14-19-8-12-22(13-9-19)32-15-20-16-33-17-28-20/h2-14,16-17H,15H2,1H3/b25-14-.
What are the key properties of (4Z)-2-(4-methylphenyl)-4-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]isoquinoline-1,3-dione?
(4Z)-2-(4-methylphenyl)-4-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]isoquinoline-1,3-dione has a molecular weight of 452.54 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(4-methylphenyl)-4-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]isoquinoline-1,3-dione is sourced from PubChem (CID 46534757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).