2-(2-methylindeno[1,2-d][1,3]thiazol-4-ylidene)propanedinitrile

C14H7N3S — CID 14736302

IUPAC2-(2-methylindeno[1,2-d][1,3]thiazol-4-ylidene)propanedinitrile
SMILESCc1nc2c(s1)C(=C(C#N)C#N)c1ccccc1-2
InChIInChI=1S/C14H7N3S/c1-8-17-13-11-5-3-2-4-10(11)12(14(13)18-8)9(6-15)7-16/h2-5H,1H3
InChIKeyIDLHGBJPOPEILL-UHFFFAOYSA-N
MW249.30 g/mol
LogP3.28
Rot. Bonds

About 2-(2-methylindeno[1,2-d][1,3]thiazol-4-ylidene)propanedinitrile

2-(2-methylindeno[1,2-d][1,3]thiazol-4-ylidene)propanedinitrile (PubChem CID 14736302) has the molecular formula C14H7N3S and a molecular weight of 249.30 g/mol. Its IUPAC name is 2-(2-methylindeno[1,2-d][1,3]thiazol-4-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(2-methylindeno[1,2-d][1,3]thiazol-4-ylidene)propanedinitrile
PubChem CID14736302
Molecular FormulaC14H7N3S
Molecular Weight249.30 g/mol
Exact Mass249.04
IUPAC Name2-(2-methylindeno[1,2-d][1,3]thiazol-4-ylidene)propanedinitrile
SMILESCc1nc2c(s1)C(=C(C#N)C#N)c1ccccc1-2
InChIInChI=1S/C14H7N3S/c1-8-17-13-11-5-3-2-4-10(11)12(14(13)18-8)9(6-15)7-16/h2-5H,1H3
InChIKeyIDLHGBJPOPEILL-UHFFFAOYSA-N
XLogP3.28
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-amino-1-cyanoindeno[2,1-b]thiophen-4-ylidene)propanedinitrile
CID 102383190
2-[2,3-bis(4-cyanophenyl)indeno[1,2-b]pyrazin-9-ylidene]propanedinitrile
CID 88562756
2-[17,18-bis(4-methylphenyl)-14,21-di(propan-2-yl)-2,12,16,19-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-10-ylidene]propanedinitrile
CID 170541444
4-(2-fluorophenyl)-2-methyl-1,3-thiazole-5-carbonitrile
CID 116867130
2-methyl-4-naphthalen-1-yl-1,3-thiazole-5-carbonitrile
CID 116867149
2-[3-(dicyanomethylidene)-2-[(5-methylfuro[2,3-d][1,3]thiazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile
CID 170175475
4-(2-chlorophenyl)-2,5-dimethyl-1,3-thiazole
CID 18342389
2-[(26E)-26-[cyano(isocyano)methylidene]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaen-12-ylidene]propanedinitrile
CID 171050901
2-(5-amino-2-methyl-1,3-thiazol-4-yl)phenol
CID 84779153
2-[3-(dicyanomethylidene)-2-(2,2-dimethylpropylidene)inden-1-ylidene]propanedinitrile
CID 153023687
5-(4-fluorophenyl)-2-methyl-4-(2-methylsulfanylphenyl)-1,3-thiazole
CID 67694221
4-(2-chlorophenyl)-2-methyl-1,3-thiazol-5-amine
CID 62082381

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylindeno[1,2-d][1,3]thiazol-4-ylidene)propanedinitrile?
The IUPAC name of 2-(2-methylindeno[1,2-d][1,3]thiazol-4-ylidene)propanedinitrile (CID 14736302) is 2-(2-methylindeno[1,2-d][1,3]thiazol-4-ylidene)propanedinitrile.
What is the SMILES notation for 2-(2-methylindeno[1,2-d][1,3]thiazol-4-ylidene)propanedinitrile?
The canonical SMILES for 2-(2-methylindeno[1,2-d][1,3]thiazol-4-ylidene)propanedinitrile is Cc1nc2c(s1)C(=C(C#N)C#N)c1ccccc1-2.
What is the InChIKey of 2-(2-methylindeno[1,2-d][1,3]thiazol-4-ylidene)propanedinitrile?
The InChIKey is IDLHGBJPOPEILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7N3S/c1-8-17-13-11-5-3-2-4-10(11)12(14(13)18-8)9(6-15)7-16/h2-5H,1H3.
What are the key properties of 2-(2-methylindeno[1,2-d][1,3]thiazol-4-ylidene)propanedinitrile?
2-(2-methylindeno[1,2-d][1,3]thiazol-4-ylidene)propanedinitrile has a molecular weight of 249.30 g/mol, XLogP of 3.28, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylindeno[1,2-d][1,3]thiazol-4-ylidene)propanedinitrile is sourced from PubChem (CID 14736302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).