2-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylidene]propanedinitrile

C11H5N3S2 — CID 47393622

IUPAC2-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1csc(-c2ccsc2)n1
InChIInChI=1S/C11H5N3S2/c12-4-8(5-13)3-10-7-16-11(14-10)9-1-2-15-6-9/h1-3,6-7H
InChIKeyQOPDXJVDXJFIGF-UHFFFAOYSA-N
MW243.32 g/mol
LogP3.30
Rot. Bonds2

About 2-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylidene]propanedinitrile

2-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylidene]propanedinitrile (PubChem CID 47393622) has the molecular formula C11H5N3S2 and a molecular weight of 243.32 g/mol. Its IUPAC name is 2-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylidene]propanedinitrile
PubChem CID47393622
Molecular FormulaC11H5N3S2
Molecular Weight243.32 g/mol
Exact Mass242.99
IUPAC Name2-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1csc(-c2ccsc2)n1
InChIInChI=1S/C11H5N3S2/c12-4-8(5-13)3-10-7-16-11(14-10)9-1-2-15-6-9/h1-3,6-7H
InChIKeyQOPDXJVDXJFIGF-UHFFFAOYSA-N
XLogP3.30
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.32
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl (Z)-2-cyano-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enoate
CID 60582978
2-cyano-N-(3-methoxypropyl)-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide
CID 75268719
(Z)-2-cyano-N-(3-methoxypropyl)-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide
CID 47495576
(Z)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide
CID 47495232
(E)-1-(4-iodophenyl)-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 60583193
(E)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide
CID 60583269
4-(bromomethyl)-2-thiophen-3-yl-1,3-thiazole
CID 81222713
(E)-2-(1H-benzimidazol-2-yl)-3-(6-thiophen-3-yl-2-pyridinyl)prop-2-enenitrile
CID 110170086
2-amino-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetic acid
CID 104527084
(E)-1-(4-morpholin-4-ylphenyl)-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 60582996
2,5-di(thiophen-3-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 156613193
3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylsulfanyl]butan-2-ol
CID 113244476

Frequently Asked Questions

What is the IUPAC name of 2-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylidene]propanedinitrile (CID 47393622) is 2-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylidene]propanedinitrile is N#CC(C#N)=Cc1csc(-c2ccsc2)n1.
What is the InChIKey of 2-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylidene]propanedinitrile?
The InChIKey is QOPDXJVDXJFIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5N3S2/c12-4-8(5-13)3-10-7-16-11(14-10)9-1-2-15-6-9/h1-3,6-7H.
What are the key properties of 2-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylidene]propanedinitrile?
2-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylidene]propanedinitrile has a molecular weight of 243.32 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylidene]propanedinitrile is sourced from PubChem (CID 47393622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).