6-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-propan-2-yloxyquinoline-3-carbonitrile

C17H14N4O2S — CID 73009367

IUPAC6-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-propan-2-yloxyquinoline-3-carbonitrile
SMILESCC(C)Oc1c(C#N)cnc2ccc(C=C3SC(N)=NC3=O)cc12
InChIInChI=1S/C17H14N4O2S/c1-9(2)23-15-11(7-18)8-20-13-4-3-10(5-12(13)15)6-14-16(22)21-17(19)24-14/h3-6,8-9H,1-2H3,(H2,19,21,22)
InChIKeyAVDRGANXNDSQII-UHFFFAOYSA-N
MW338.39 g/mol
LogP2.82
Rot. Bonds3

About 6-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-propan-2-yloxyquinoline-3-carbonitrile

6-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-propan-2-yloxyquinoline-3-carbonitrile (PubChem CID 73009367) has the molecular formula C17H14N4O2S and a molecular weight of 338.39 g/mol. Its IUPAC name is 6-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-propan-2-yloxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-propan-2-yloxyquinoline-3-carbonitrile
PubChem CID73009367
Molecular FormulaC17H14N4O2S
Molecular Weight338.39 g/mol
Exact Mass338.08
IUPAC Name6-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-propan-2-yloxyquinoline-3-carbonitrile
SMILESCC(C)Oc1c(C#N)cnc2ccc(C=C3SC(N)=NC3=O)cc12
InChIInChI=1S/C17H14N4O2S/c1-9(2)23-15-11(7-18)8-20-13-4-3-10(5-12(13)15)6-14-16(22)21-17(19)24-14/h3-6,8-9H,1-2H3,(H2,19,21,22)
InChIKeyAVDRGANXNDSQII-UHFFFAOYSA-N
XLogP2.82
TPSA101.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-propan-2-yloxyquinoline-3-carbonitrile?
The IUPAC name of 6-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-propan-2-yloxyquinoline-3-carbonitrile (CID 73009367) is 6-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-propan-2-yloxyquinoline-3-carbonitrile.
What is the SMILES notation for 6-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-propan-2-yloxyquinoline-3-carbonitrile?
The canonical SMILES for 6-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-propan-2-yloxyquinoline-3-carbonitrile is CC(C)Oc1c(C#N)cnc2ccc(C=C3SC(N)=NC3=O)cc12.
What is the InChIKey of 6-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-propan-2-yloxyquinoline-3-carbonitrile?
The InChIKey is AVDRGANXNDSQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S/c1-9(2)23-15-11(7-18)8-20-13-4-3-10(5-12(13)15)6-14-16(22)21-17(19)24-14/h3-6,8-9H,1-2H3,(H2,19,21,22).
What are the key properties of 6-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-propan-2-yloxyquinoline-3-carbonitrile?
6-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-propan-2-yloxyquinoline-3-carbonitrile has a molecular weight of 338.39 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-propan-2-yloxyquinoline-3-carbonitrile is sourced from PubChem (CID 73009367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).