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

C18H18N4OS — CID 91273216

IUPAC6-[(2-amino-4-oxo-1,3-thiazol-1-ylidene)methyl]-4-butylquinoline-3-carbonitrile
SMILESCCCCc1c(C#N)cnc2ccc(C=S3CC(=O)N=C3N)cc12
InChIInChI=1S/C18H18N4OS/c1-2-3-4-14-13(8-19)9-21-16-6-5-12(7-15(14)16)10-24-11-17(23)22-18(24)20/h5-7,9-10H,2-4,11H2,1H3,(H2,20,22,23)
InChIKeyJVVATXRQTHBWRD-UHFFFAOYSA-N
MW338.44 g/mol
LogP2.72
Rot. Bonds4

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

6-[(2-amino-4-oxo-1,3-thiazol-1-ylidene)methyl]-4-butylquinoline-3-carbonitrile (PubChem CID 91273216) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 6-[(2-amino-4-oxo-1,3-thiazol-1-ylidene)methyl]-4-butylquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-[(2-amino-4-oxo-1,3-thiazol-1-ylidene)methyl]-4-butylquinoline-3-carbonitrile
PubChem CID91273216
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name6-[(2-amino-4-oxo-1,3-thiazol-1-ylidene)methyl]-4-butylquinoline-3-carbonitrile
SMILESCCCCc1c(C#N)cnc2ccc(C=S3CC(=O)N=C3N)cc12
InChIInChI=1S/C18H18N4OS/c1-2-3-4-14-13(8-19)9-21-16-6-5-12(7-15(14)16)10-24-11-17(23)22-18(24)20/h5-7,9-10H,2-4,11H2,1H3,(H2,20,22,23)
InChIKeyJVVATXRQTHBWRD-UHFFFAOYSA-N
XLogP2.72
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ROCHE screening, 66
CID 135407456
ROCHE screening, 64
CID 135475857
(Z)-2-((1R,2S)-2-phenylcyclopropylamino)-5-(quinolin-6-ylmethylene)thiazol-4(5H)-one
CID 135611170
2,6-diamino-4-quinolin-4-yl-4H-thiopyran-3,5-dicarbonitrile
CID 3241161
ROCHE screening, 69
CID 135950077
ROCHE screening, 67
CID 135950079
4-methyl-2-(quinolin-8-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 135496702
4-methyl-2-[(6-methylquinolin-8-yl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135520015
5-[1-Quinolin-6-yl-meth-(z)-ylidene]-2-thioxo-thiazolidin-4-one
CID 11666231
Sdccgrch-0000125.P001
CID 135495115
Sdccgrch-0000205.P001
CID 135950076
(5Z)-2-amino-5-(quinolin-6-ylmethylidene)-1,3-thiazol-4-one
CID 137629708

Frequently Asked Questions

What is the IUPAC name of 6-[(2-amino-4-oxo-1,3-thiazol-1-ylidene)methyl]-4-butylquinoline-3-carbonitrile?
The IUPAC name of 6-[(2-amino-4-oxo-1,3-thiazol-1-ylidene)methyl]-4-butylquinoline-3-carbonitrile (CID 91273216) is 6-[(2-amino-4-oxo-1,3-thiazol-1-ylidene)methyl]-4-butylquinoline-3-carbonitrile.
What is the SMILES notation for 6-[(2-amino-4-oxo-1,3-thiazol-1-ylidene)methyl]-4-butylquinoline-3-carbonitrile?
The canonical SMILES for 6-[(2-amino-4-oxo-1,3-thiazol-1-ylidene)methyl]-4-butylquinoline-3-carbonitrile is CCCCc1c(C#N)cnc2ccc(C=S3CC(=O)N=C3N)cc12.
What is the InChIKey of 6-[(2-amino-4-oxo-1,3-thiazol-1-ylidene)methyl]-4-butylquinoline-3-carbonitrile?
The InChIKey is JVVATXRQTHBWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-2-3-4-14-13(8-19)9-21-16-6-5-12(7-15(14)16)10-24-11-17(23)22-18(24)20/h5-7,9-10H,2-4,11H2,1H3,(H2,20,22,23).
What are the key properties of 6-[(2-amino-4-oxo-1,3-thiazol-1-ylidene)methyl]-4-butylquinoline-3-carbonitrile?
6-[(2-amino-4-oxo-1,3-thiazol-1-ylidene)methyl]-4-butylquinoline-3-carbonitrile has a molecular weight of 338.44 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-amino-4-oxo-1,3-thiazol-1-ylidene)methyl]-4-butylquinoline-3-carbonitrile is sourced from PubChem (CID 91273216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).