2-[3-(dicyanomethylidene)-2-[(5-methylfuro[2,3-d][1,3]thiazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile

C22H9N5OS — CID 170175475

IUPAC2-[3-(dicyanomethylidene)-2-[(5-methylfuro[2,3-d][1,3]thiazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile
SMILESCc1cc2sc(C=C3C(=C(C#N)C#N)c4ccccc4C3=C(C#N)C#N)nc2o1
InChIInChI=1S/C22H9N5OS/c1-12-6-18-22(28-12)27-19(29-18)7-17-20(13(8-23)9-24)15-4-2-3-5-16(15)21(17)14(10-25)11-26/h2-7H,1H3
InChIKeyQDURCGQVXOGOTQ-UHFFFAOYSA-N
MW391.42 g/mol
LogP4.90
Rot. Bonds1

About 2-[3-(dicyanomethylidene)-2-[(5-methylfuro[2,3-d][1,3]thiazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile

2-[3-(dicyanomethylidene)-2-[(5-methylfuro[2,3-d][1,3]thiazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile (PubChem CID 170175475) has the molecular formula C22H9N5OS and a molecular weight of 391.42 g/mol. Its IUPAC name is 2-[3-(dicyanomethylidene)-2-[(5-methylfuro[2,3-d][1,3]thiazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-(dicyanomethylidene)-2-[(5-methylfuro[2,3-d][1,3]thiazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile
PubChem CID170175475
Molecular FormulaC22H9N5OS
Molecular Weight391.42 g/mol
Exact Mass391.05
IUPAC Name2-[3-(dicyanomethylidene)-2-[(5-methylfuro[2,3-d][1,3]thiazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile
SMILESCc1cc2sc(C=C3C(=C(C#N)C#N)c4ccccc4C3=C(C#N)C#N)nc2o1
InChIInChI=1S/C22H9N5OS/c1-12-6-18-22(28-12)27-19(29-18)7-17-20(13(8-23)9-24)15-4-2-3-5-16(15)21(17)14(10-25)11-26/h2-7H,1H3
InChIKeyQDURCGQVXOGOTQ-UHFFFAOYSA-N
XLogP4.90
TPSA121.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[4-[[1,3-bis(dicyanomethylidene)inden-2-ylidene]methyl]-2,5-dihydroxyphenyl]methylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile
CID 89116270
2-[(2Z)-3-oxo-2-[[2-(2,4,6-trimethylphenyl)furo[2,3-d][1,3]oxazol-5-yl]methylidene]inden-1-ylidene]propanedinitrile
CID 170175196
2-(2-methylindeno[1,2-d][1,3]thiazol-4-ylidene)propanedinitrile
CID 14736302
2-[3-(dicyanomethylidene)-2-(2,2-dimethylpropylidene)inden-1-ylidene]propanedinitrile
CID 153023687
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
2-[(2Z)-2-[[5-(4-cyanophenyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 170175252
CID 164759188
CID 164759188
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
2-[(2Z)-2-[[5-[19-[2-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-1,3-thiazol-5-yl]-3,3,23,23-tetramethyl-6,10,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]-1,3-thiazol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 147798667
2-[(2Z)-2-[[2-[3,4-difluoro-2,5,6-tris(phosphanyl)phenyl]-1-methylfuro[2,3-d]imidazol-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 170175359
2-(2-ethylidene-3-oxoinden-1-ylidene)propanedinitrile
CID 91121184
2-[3-(dicyanomethylidene)-2-[(4-formyl-1,2,5-trimethylpyrrol-3-yl)methylidene]inden-1-ylidene]propanedinitrile
CID 14573027

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dicyanomethylidene)-2-[(5-methylfuro[2,3-d][1,3]thiazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[3-(dicyanomethylidene)-2-[(5-methylfuro[2,3-d][1,3]thiazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile (CID 170175475) is 2-[3-(dicyanomethylidene)-2-[(5-methylfuro[2,3-d][1,3]thiazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-(dicyanomethylidene)-2-[(5-methylfuro[2,3-d][1,3]thiazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-(dicyanomethylidene)-2-[(5-methylfuro[2,3-d][1,3]thiazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile is Cc1cc2sc(C=C3C(=C(C#N)C#N)c4ccccc4C3=C(C#N)C#N)nc2o1.
What is the InChIKey of 2-[3-(dicyanomethylidene)-2-[(5-methylfuro[2,3-d][1,3]thiazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile?
The InChIKey is QDURCGQVXOGOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H9N5OS/c1-12-6-18-22(28-12)27-19(29-18)7-17-20(13(8-23)9-24)15-4-2-3-5-16(15)21(17)14(10-25)11-26/h2-7H,1H3.
What are the key properties of 2-[3-(dicyanomethylidene)-2-[(5-methylfuro[2,3-d][1,3]thiazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile?
2-[3-(dicyanomethylidene)-2-[(5-methylfuro[2,3-d][1,3]thiazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile has a molecular weight of 391.42 g/mol, XLogP of 4.90, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dicyanomethylidene)-2-[(5-methylfuro[2,3-d][1,3]thiazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile is sourced from PubChem (CID 170175475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).