6-[(E)-[2-[2-(3-fluorophenyl)ethylimino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,5-naphthyridine-3-carbonitrile

C21H14FN5OS — CID 135465989

IUPAC6-[(E)-[2-[2-(3-fluorophenyl)ethylimino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,5-naphthyridine-3-carbonitrile
SMILESN#Cc1cnc2ccc(/C=C3/S/C(=N\CCc4cccc(F)c4)NC3=O)nc2c1
InChIInChI=1S/C21H14FN5OS/c22-15-3-1-2-13(8-15)6-7-24-21-27-20(28)19(29-21)10-16-4-5-17-18(26-16)9-14(11-23)12-25-17/h1-5,8-10,12H,6-7H2,(H,24,27,28)/b19-10+
InChIKeyQHTFJMFNXGXVBM-VXLYETTFSA-N
MW403.44 g/mol
LogP3.44
Rot. Bonds4

About 6-[(E)-[2-[2-(3-fluorophenyl)ethylimino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,5-naphthyridine-3-carbonitrile

6-[(E)-[2-[2-(3-fluorophenyl)ethylimino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,5-naphthyridine-3-carbonitrile (PubChem CID 135465989) has the molecular formula C21H14FN5OS and a molecular weight of 403.44 g/mol. Its IUPAC name is 6-[(E)-[2-[2-(3-fluorophenyl)ethylimino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,5-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(E)-[2-[2-(3-fluorophenyl)ethylimino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,5-naphthyridine-3-carbonitrile
PubChem CID135465989
Molecular FormulaC21H14FN5OS
Molecular Weight403.44 g/mol
Exact Mass403.09
IUPAC Name6-[(E)-[2-[2-(3-fluorophenyl)ethylimino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,5-naphthyridine-3-carbonitrile
SMILESN#Cc1cnc2ccc(/C=C3/S/C(=N\CCc4cccc(F)c4)NC3=O)nc2c1
InChIInChI=1S/C21H14FN5OS/c22-15-3-1-2-13(8-15)6-7-24-21-27-20(28)19(29-21)10-16-4-5-17-18(26-16)9-14(11-23)12-25-17/h1-5,8-10,12H,6-7H2,(H,24,27,28)/b19-10+
InChIKeyQHTFJMFNXGXVBM-VXLYETTFSA-N
XLogP3.44
TPSA91.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ROCHE screening, 66
CID 135407456
ROCHE screening, 69
CID 135950077
ROCHE screening, 67
CID 135950079
(2E,5Z)-5-(3-fluorobenzylidene)-2-(pyridin-3-ylimino)-1,3-thiazolidin-4-one
CID 135506644
Sdccgrch-0000125.P001
CID 135495115
Sdccgrch-0000205.P001
CID 135950076
(5Z)-2-(2-phenylethylimino)-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 135950074
Sdccgrch-0000182.P001
CID 135950075
Sdccgrch-0000184.P001
CID 135950078
(5E)-5-[(4-fluorophenyl)methylidene]-2-(pyridin-3-ylamino)-1,3-thiazol-4-one
CID 135493311
(5Z)-2-[2-(dimethylamino)ethylimino]-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 135524556
(2E,5E)-2-(pyridin-3-ylimino)-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 135637486

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-[2-[2-(3-fluorophenyl)ethylimino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,5-naphthyridine-3-carbonitrile?
The IUPAC name of 6-[(E)-[2-[2-(3-fluorophenyl)ethylimino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,5-naphthyridine-3-carbonitrile (CID 135465989) is 6-[(E)-[2-[2-(3-fluorophenyl)ethylimino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,5-naphthyridine-3-carbonitrile.
What is the SMILES notation for 6-[(E)-[2-[2-(3-fluorophenyl)ethylimino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,5-naphthyridine-3-carbonitrile?
The canonical SMILES for 6-[(E)-[2-[2-(3-fluorophenyl)ethylimino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,5-naphthyridine-3-carbonitrile is N#Cc1cnc2ccc(/C=C3/S/C(=N\CCc4cccc(F)c4)NC3=O)nc2c1.
What is the InChIKey of 6-[(E)-[2-[2-(3-fluorophenyl)ethylimino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,5-naphthyridine-3-carbonitrile?
The InChIKey is QHTFJMFNXGXVBM-VXLYETTFSA-N. The full InChI is InChI=1S/C21H14FN5OS/c22-15-3-1-2-13(8-15)6-7-24-21-27-20(28)19(29-21)10-16-4-5-17-18(26-16)9-14(11-23)12-25-17/h1-5,8-10,12H,6-7H2,(H,24,27,28)/b19-10+.
What are the key properties of 6-[(E)-[2-[2-(3-fluorophenyl)ethylimino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,5-naphthyridine-3-carbonitrile?
6-[(E)-[2-[2-(3-fluorophenyl)ethylimino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,5-naphthyridine-3-carbonitrile has a molecular weight of 403.44 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-[2-[2-(3-fluorophenyl)ethylimino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,5-naphthyridine-3-carbonitrile is sourced from PubChem (CID 135465989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).