2-[(2Z)-3-oxo-2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile

C23H10N4O2S — CID 170175057

IUPAC2-[(2Z)-3-oxo-2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1/C(=C/c2nc3sc(-c4ccccc4)nc3o2)C(=O)c2ccccc21
InChIInChI=1S/C23H10N4O2S/c24-11-14(12-25)19-15-8-4-5-9-16(15)20(28)17(19)10-18-26-23-21(29-18)27-22(30-23)13-6-2-1-3-7-13/h1-10H/b17-10-
InChIKeyQKWSKRNDNJKBKZ-YVLHZVERSA-N
MW406.43 g/mol
LogP5.03
Rot. Bonds2

About 2-[(2Z)-3-oxo-2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile

2-[(2Z)-3-oxo-2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile (PubChem CID 170175057) has the molecular formula C23H10N4O2S and a molecular weight of 406.43 g/mol. Its IUPAC name is 2-[(2Z)-3-oxo-2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2Z)-3-oxo-2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile
PubChem CID170175057
Molecular FormulaC23H10N4O2S
Molecular Weight406.43 g/mol
Exact Mass406.05
IUPAC Name2-[(2Z)-3-oxo-2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1/C(=C/c2nc3sc(-c4ccccc4)nc3o2)C(=O)c2ccccc21
InChIInChI=1S/C23H10N4O2S/c24-11-14(12-25)19-15-8-4-5-9-16(15)20(28)17(19)10-18-26-23-21(29-18)27-22(30-23)13-6-2-1-3-7-13/h1-10H/b17-10-
InChIKeyQKWSKRNDNJKBKZ-YVLHZVERSA-N
XLogP5.03
TPSA103.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.43
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-3-oxo-2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2Z)-3-oxo-2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile (CID 170175057) is 2-[(2Z)-3-oxo-2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2Z)-3-oxo-2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2Z)-3-oxo-2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile is N#CC(C#N)=C1/C(=C/c2nc3sc(-c4ccccc4)nc3o2)C(=O)c2ccccc21.
What is the InChIKey of 2-[(2Z)-3-oxo-2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile?
The InChIKey is QKWSKRNDNJKBKZ-YVLHZVERSA-N. The full InChI is InChI=1S/C23H10N4O2S/c24-11-14(12-25)19-15-8-4-5-9-16(15)20(28)17(19)10-18-26-23-21(29-18)27-22(30-23)13-6-2-1-3-7-13/h1-10H/b17-10-.
What are the key properties of 2-[(2Z)-3-oxo-2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile?
2-[(2Z)-3-oxo-2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile has a molecular weight of 406.43 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-3-oxo-2-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile is sourced from PubChem (CID 170175057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).