2-[(2-chloro-1,3-thiazol-5-yl)methylidene]propanedinitrile

C7H2ClN3S — CID 1479766

IUPAC2-[(2-chloro-1,3-thiazol-5-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cnc(Cl)s1
InChIInChI=1S/C7H2ClN3S/c8-7-11-4-6(12-7)1-5(2-9)3-10/h1,4H
InChIKeyWXPWOOVZWUWAGW-UHFFFAOYSA-N
MW195.63 g/mol
LogP2.23
Rot. Bonds1

About 2-[(2-chloro-1,3-thiazol-5-yl)methylidene]propanedinitrile

2-[(2-chloro-1,3-thiazol-5-yl)methylidene]propanedinitrile (PubChem CID 1479766) has the molecular formula C7H2ClN3S and a molecular weight of 195.63 g/mol. Its IUPAC name is 2-[(2-chloro-1,3-thiazol-5-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2-chloro-1,3-thiazol-5-yl)methylidene]propanedinitrile
PubChem CID1479766
Molecular FormulaC7H2ClN3S
Molecular Weight195.63 g/mol
Exact Mass194.97
IUPAC Name2-[(2-chloro-1,3-thiazol-5-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cnc(Cl)s1
InChIInChI=1S/C7H2ClN3S/c8-7-11-4-6(12-7)1-5(2-9)3-10/h1,4H
InChIKeyWXPWOOVZWUWAGW-UHFFFAOYSA-N
XLogP2.23
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.63
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-1,3-thiazol-5-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[(2-chloro-1,3-thiazol-5-yl)methylidene]propanedinitrile (CID 1479766) is 2-[(2-chloro-1,3-thiazol-5-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(2-chloro-1,3-thiazol-5-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(2-chloro-1,3-thiazol-5-yl)methylidene]propanedinitrile is N#CC(C#N)=Cc1cnc(Cl)s1.
What is the InChIKey of 2-[(2-chloro-1,3-thiazol-5-yl)methylidene]propanedinitrile?
The InChIKey is WXPWOOVZWUWAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2ClN3S/c8-7-11-4-6(12-7)1-5(2-9)3-10/h1,4H.
What are the key properties of 2-[(2-chloro-1,3-thiazol-5-yl)methylidene]propanedinitrile?
2-[(2-chloro-1,3-thiazol-5-yl)methylidene]propanedinitrile has a molecular weight of 195.63 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-1,3-thiazol-5-yl)methylidene]propanedinitrile is sourced from PubChem (CID 1479766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).