(5Z)-1-ethyl-5-[[5-(4-isocyanophenyl)-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

C21H13N5O3S — CID 168735490

IUPAC(5Z)-1-ethyl-5-[[5-(4-isocyanophenyl)-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILES[C-]#[N+]c1ccc(-c2nc3oc(/C=C4\C(=O)N(CC)C(=O)C(C#N)=C4C)nc3s2)cc1
InChIInChI=1S/C21H13N5O3S/c1-4-26-20(27)14(11(2)15(10-22)21(26)28)9-16-24-19-17(29-16)25-18(30-19)12-5-7-13(23-3)8-6-12/h5-9H,4H2,1-2H3/b14-9-
InChIKeyPNJUFOASKHWVHF-ZROIWOOFSA-N
MW415.43 g/mol
LogP4.11
Rot. Bonds3

About (5Z)-1-ethyl-5-[[5-(4-isocyanophenyl)-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

(5Z)-1-ethyl-5-[[5-(4-isocyanophenyl)-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 168735490) has the molecular formula C21H13N5O3S and a molecular weight of 415.43 g/mol. Its IUPAC name is (5Z)-1-ethyl-5-[[5-(4-isocyanophenyl)-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5Z)-1-ethyl-5-[[5-(4-isocyanophenyl)-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID168735490
Molecular FormulaC21H13N5O3S
Molecular Weight415.43 g/mol
Exact Mass415.07
IUPAC Name(5Z)-1-ethyl-5-[[5-(4-isocyanophenyl)-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILES[C-]#[N+]c1ccc(-c2nc3oc(/C=C4\C(=O)N(CC)C(=O)C(C#N)=C4C)nc3s2)cc1
InChIInChI=1S/C21H13N5O3S/c1-4-26-20(27)14(11(2)15(10-22)21(26)28)9-16-24-19-17(29-16)25-18(30-19)12-5-7-13(23-3)8-6-12/h5-9H,4H2,1-2H3/b14-9-
InChIKeyPNJUFOASKHWVHF-ZROIWOOFSA-N
XLogP4.11
TPSA104.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5Z)-1-ethyl-5-[[5-(4-isocyanophenyl)-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile with MolForge

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Related Compounds

(5Z)-1-ethyl-5-[[5-(4-isocyanophenyl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 168735544
(5Z)-5-[[5-(4-cyanophenyl)-4-methylpyrrolo[2,3-d][1,3]thiazol-2-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 170175404
(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19109601
1-ethyl-4-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 177199526
(5Z)-1-ethyl-4-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 177199523
ethyl 3-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
CID 50886842
5,6-dichloro-2-[[5-(4-isocyanophenyl)-4-methylimidazo[4,5-d][1,3]oxazol-2-yl]methylidene]indene-1,3-dione
CID 168735507
2-[(2Z)-3-oxo-2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile
CID 170175057
(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 50887495
2-[(2Z,3Z)-3-[cyano(isocyano)methylidene]-2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile
CID 168735851
(5Z)-1-butyl-5-[(3-tert-butyl-4-isocyano-5-methylthiophen-2-yl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 58473487
(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile
CID 6017086

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-ethyl-5-[[5-(4-isocyanophenyl)-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5Z)-1-ethyl-5-[[5-(4-isocyanophenyl)-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 168735490) is (5Z)-1-ethyl-5-[[5-(4-isocyanophenyl)-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5Z)-1-ethyl-5-[[5-(4-isocyanophenyl)-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5Z)-1-ethyl-5-[[5-(4-isocyanophenyl)-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is [C-]#[N+]c1ccc(-c2nc3oc(/C=C4\C(=O)N(CC)C(=O)C(C#N)=C4C)nc3s2)cc1.
What is the InChIKey of (5Z)-1-ethyl-5-[[5-(4-isocyanophenyl)-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is PNJUFOASKHWVHF-ZROIWOOFSA-N. The full InChI is InChI=1S/C21H13N5O3S/c1-4-26-20(27)14(11(2)15(10-22)21(26)28)9-16-24-19-17(29-16)25-18(30-19)12-5-7-13(23-3)8-6-12/h5-9H,4H2,1-2H3/b14-9-.
What are the key properties of (5Z)-1-ethyl-5-[[5-(4-isocyanophenyl)-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
(5Z)-1-ethyl-5-[[5-(4-isocyanophenyl)-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 415.43 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-ethyl-5-[[5-(4-isocyanophenyl)-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 168735490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).