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

C20H11ClFN5OS — CID 135465992

IUPAC6-[(E)-[2-[(3-chloro-4-fluorophenyl)methylimino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,5-naphthyridine-3-carbonitrile
SMILESN#Cc1cnc2ccc(/C=C3/S/C(=N\Cc4ccc(F)c(Cl)c4)NC3=O)nc2c1
InChIInChI=1S/C20H11ClFN5OS/c21-14-5-11(1-3-15(14)22)9-25-20-27-19(28)18(29-20)7-13-2-4-16-17(26-13)6-12(8-23)10-24-16/h1-7,10H,9H2,(H,25,27,28)/b18-7+
InChIKeyWQUWPWQABMIWIH-CNHKJKLMSA-N
MW423.86 g/mol
LogP4.05
Rot. Bonds3

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

6-[(E)-[2-[(3-chloro-4-fluorophenyl)methylimino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,5-naphthyridine-3-carbonitrile (PubChem CID 135465992) has the molecular formula C20H11ClFN5OS and a molecular weight of 423.86 g/mol. Its IUPAC name is 6-[(E)-[2-[(3-chloro-4-fluorophenyl)methylimino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,5-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(E)-[2-[(3-chloro-4-fluorophenyl)methylimino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,5-naphthyridine-3-carbonitrile
PubChem CID135465992
Molecular FormulaC20H11ClFN5OS
Molecular Weight423.86 g/mol
Exact Mass423.04
IUPAC Name6-[(E)-[2-[(3-chloro-4-fluorophenyl)methylimino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,5-naphthyridine-3-carbonitrile
SMILESN#Cc1cnc2ccc(/C=C3/S/C(=N\Cc4ccc(F)c(Cl)c4)NC3=O)nc2c1
InChIInChI=1S/C20H11ClFN5OS/c21-14-5-11(1-3-15(14)22)9-25-20-27-19(28)18(29-20)7-13-2-4-16-17(26-13)6-12(8-23)10-24-16/h1-7,10H,9H2,(H,25,27,28)/b18-7+
InChIKeyWQUWPWQABMIWIH-CNHKJKLMSA-N
XLogP4.05
TPSA91.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 54.05
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, 68
CID 135950082
Gsk-626616
CID 135416229
(2E,5E)-2-(pyridin-3-ylimino)-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 135637486
(5Z)-2-(2-chloro-5-fluorophenyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 135457445
6-[(E)-[2-[2-(3-fluorophenyl)ethylimino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,5-naphthyridine-3-carbonitrile
CID 135465989
6-[(E)-[2-[(2-chloro-4-fluorophenyl)methylimino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,5-naphthyridine-3-carbonitrile
CID 135465991
(5Z)-2-[2-chloro-4-(trifluoromethyl)phenyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 135539043
6-[(Z)-[2-[(2-chloro-4-fluorophenyl)methylimino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,5-naphthyridine-3-carbonitrile
CID 135992971
6-[(Z)-[2-[2-(3-fluorophenyl)ethylimino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,5-naphthyridine-3-carbonitrile
CID 135992976
6-[(Z)-[2-[(3-chloro-4-fluorophenyl)methylimino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,5-naphthyridine-3-carbonitrile
CID 135992981
(5Z)-2-[(2-chloro-4-fluorophenyl)methylimino]-5-(1,5-naphthyridin-2-ylmethylidene)imidazolidin-4-one
CID 136000748
(5Z)-2-[(3-chloro-4-fluorophenyl)methylimino]-5-(1,5-naphthyridin-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 136000752

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-[2-[(3-chloro-4-fluorophenyl)methylimino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,5-naphthyridine-3-carbonitrile?
The IUPAC name of 6-[(E)-[2-[(3-chloro-4-fluorophenyl)methylimino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,5-naphthyridine-3-carbonitrile (CID 135465992) is 6-[(E)-[2-[(3-chloro-4-fluorophenyl)methylimino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,5-naphthyridine-3-carbonitrile.
What is the SMILES notation for 6-[(E)-[2-[(3-chloro-4-fluorophenyl)methylimino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,5-naphthyridine-3-carbonitrile?
The canonical SMILES for 6-[(E)-[2-[(3-chloro-4-fluorophenyl)methylimino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,5-naphthyridine-3-carbonitrile is N#Cc1cnc2ccc(/C=C3/S/C(=N\Cc4ccc(F)c(Cl)c4)NC3=O)nc2c1.
What is the InChIKey of 6-[(E)-[2-[(3-chloro-4-fluorophenyl)methylimino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,5-naphthyridine-3-carbonitrile?
The InChIKey is WQUWPWQABMIWIH-CNHKJKLMSA-N. The full InChI is InChI=1S/C20H11ClFN5OS/c21-14-5-11(1-3-15(14)22)9-25-20-27-19(28)18(29-20)7-13-2-4-16-17(26-13)6-12(8-23)10-24-16/h1-7,10H,9H2,(H,25,27,28)/b18-7+.
What are the key properties of 6-[(E)-[2-[(3-chloro-4-fluorophenyl)methylimino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,5-naphthyridine-3-carbonitrile?
6-[(E)-[2-[(3-chloro-4-fluorophenyl)methylimino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,5-naphthyridine-3-carbonitrile has a molecular weight of 423.86 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-[2-[(3-chloro-4-fluorophenyl)methylimino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,5-naphthyridine-3-carbonitrile is sourced from PubChem (CID 135465992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).