(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

C23H17N5O2S — CID 170175404

IUPAC(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
SMILESCCN1C(=O)C(C#N)=C(C)/C(=C/c2nc3c(cc(-c4ccc(C#N)cc4)n3C)s2)C1=O
InChIInChI=1S/C23H17N5O2S/c1-4-28-22(29)16(13(2)17(12-25)23(28)30)9-20-26-21-19(31-20)10-18(27(21)3)15-7-5-14(11-24)6-8-15/h5-10H,4H2,1-3H3/b16-9-
InChIKeyXDJRFIWJZSHWDO-SXGWCWSVSA-N
MW427.49 g/mol
LogP3.79
Rot. Bonds3

About (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

(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 (PubChem CID 170175404) has the molecular formula C23H17N5O2S and a molecular weight of 427.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170175404
Molecular FormulaC23H17N5O2S
Molecular Weight427.49 g/mol
Exact Mass427.11
IUPAC Name(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
SMILESCCN1C(=O)C(C#N)=C(C)/C(=C/c2nc3c(cc(-c4ccc(C#N)cc4)n3C)s2)C1=O
InChIInChI=1S/C23H17N5O2S/c1-4-28-22(29)16(13(2)17(12-25)23(28)30)9-20-26-21-19(31-20)10-18(27(21)3)15-7-5-14(11-24)6-8-15/h5-10H,4H2,1-3H3/b16-9-
InChIKeyXDJRFIWJZSHWDO-SXGWCWSVSA-N
XLogP3.79
TPSA102.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1C(=O)C(C#N)=C(C)/C(=C/c2nc3c(cc(-c4ccc(C#N)cc4)n3C)s2)C1=O.
What is the InChIKey of (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?
The InChIKey is XDJRFIWJZSHWDO-SXGWCWSVSA-N. The full InChI is InChI=1S/C23H17N5O2S/c1-4-28-22(29)16(13(2)17(12-25)23(28)30)9-20-26-21-19(31-20)10-18(27(21)3)15-7-5-14(11-24)6-8-15/h5-10H,4H2,1-3H3/b16-9-.
What are the key properties of (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?
(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 has a molecular weight of 427.49 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170175404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).