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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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).