2-[bis(2-morpholin-4-yl-1,3-thiazol-5-yl)methylidene]propanedinitrile

C18H18N6O2S2 — CID 27101412

IUPAC2-[bis(2-morpholin-4-yl-1,3-thiazol-5-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=C(c1cnc(N2CCOCC2)s1)c1cnc(N2CCOCC2)s1
InChIInChI=1S/C18H18N6O2S2/c19-9-13(10-20)16(14-11-21-17(27-14)23-1-5-25-6-2-23)15-12-22-18(28-15)24-3-7-26-8-4-24/h11-12H,1-8H2
InChIKeyYVDPCOXMUVPXKB-UHFFFAOYSA-N
MW414.52 g/mol
LogP2.12
Rot. Bonds4

About 2-[bis(2-morpholin-4-yl-1,3-thiazol-5-yl)methylidene]propanedinitrile

2-[bis(2-morpholin-4-yl-1,3-thiazol-5-yl)methylidene]propanedinitrile (PubChem CID 27101412) has the molecular formula C18H18N6O2S2 and a molecular weight of 414.52 g/mol. Its IUPAC name is 2-[bis(2-morpholin-4-yl-1,3-thiazol-5-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[bis(2-morpholin-4-yl-1,3-thiazol-5-yl)methylidene]propanedinitrile
PubChem CID27101412
Molecular FormulaC18H18N6O2S2
Molecular Weight414.52 g/mol
Exact Mass414.09
IUPAC Name2-[bis(2-morpholin-4-yl-1,3-thiazol-5-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=C(c1cnc(N2CCOCC2)s1)c1cnc(N2CCOCC2)s1
InChIInChI=1S/C18H18N6O2S2/c19-9-13(10-20)16(14-11-21-17(27-14)23-1-5-25-6-2-23)15-12-22-18(28-15)24-3-7-26-8-4-24/h11-12H,1-8H2
InChIKeyYVDPCOXMUVPXKB-UHFFFAOYSA-N
XLogP2.12
TPSA98.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-[bis(2-morpholin-4-yl-1,3-thiazol-5-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[bis(2-morpholin-4-yl-1,3-thiazol-5-yl)methylidene]propanedinitrile (CID 27101412) is 2-[bis(2-morpholin-4-yl-1,3-thiazol-5-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[bis(2-morpholin-4-yl-1,3-thiazol-5-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[bis(2-morpholin-4-yl-1,3-thiazol-5-yl)methylidene]propanedinitrile is N#CC(C#N)=C(c1cnc(N2CCOCC2)s1)c1cnc(N2CCOCC2)s1.
What is the InChIKey of 2-[bis(2-morpholin-4-yl-1,3-thiazol-5-yl)methylidene]propanedinitrile?
The InChIKey is YVDPCOXMUVPXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2S2/c19-9-13(10-20)16(14-11-21-17(27-14)23-1-5-25-6-2-23)15-12-22-18(28-15)24-3-7-26-8-4-24/h11-12H,1-8H2.
What are the key properties of 2-[bis(2-morpholin-4-yl-1,3-thiazol-5-yl)methylidene]propanedinitrile?
2-[bis(2-morpholin-4-yl-1,3-thiazol-5-yl)methylidene]propanedinitrile has a molecular weight of 414.52 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-morpholin-4-yl-1,3-thiazol-5-yl)methylidene]propanedinitrile is sourced from PubChem (CID 27101412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).