4-chloro-3-[[5-cyano-1-[(3R)-1,1-dioxothiolan-3-yl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methylideneamino]benzoic acid

C19H16ClN3O6S — CID 136790716

IUPAC4-chloro-3-[[5-cyano-1-[(3R)-1,1-dioxothiolan-3-yl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methylideneamino]benzoic acid
SMILESCc1c(/C=N/c2cc(C(=O)O)ccc2Cl)c(O)n([C@@H]2CCS(=O)(=O)C2)c(=O)c1C#N
InChIInChI=1S/C19H16ClN3O6S/c1-10-13(7-21)17(24)23(12-4-5-30(28,29)9-12)18(25)14(10)8-22-16-6-11(19(26)27)2-3-15(16)20/h2-3,6,8,12,25H,4-5,9H2,1H3,(H,26,27)/b22-8+/t12-/m1/s1
InChIKeyKCNDPNJWIGZJQV-QFIKJYRCSA-N
MW449.87 g/mol
LogP2.20
Rot. Bonds4

About 4-chloro-3-[[5-cyano-1-[(3R)-1,1-dioxothiolan-3-yl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methylideneamino]benzoic acid

4-chloro-3-[[5-cyano-1-[(3R)-1,1-dioxothiolan-3-yl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methylideneamino]benzoic acid (PubChem CID 136790716) has the molecular formula C19H16ClN3O6S and a molecular weight of 449.87 g/mol. Its IUPAC name is 4-chloro-3-[[5-cyano-1-[(3R)-1,1-dioxothiolan-3-yl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methylideneamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[5-cyano-1-[(3R)-1,1-dioxothiolan-3-yl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methylideneamino]benzoic acid
PubChem CID136790716
Molecular FormulaC19H16ClN3O6S
Molecular Weight449.87 g/mol
Exact Mass449.04
IUPAC Name4-chloro-3-[[5-cyano-1-[(3R)-1,1-dioxothiolan-3-yl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methylideneamino]benzoic acid
SMILESCc1c(/C=N/c2cc(C(=O)O)ccc2Cl)c(O)n([C@@H]2CCS(=O)(=O)C2)c(=O)c1C#N
InChIInChI=1S/C19H16ClN3O6S/c1-10-13(7-21)17(24)23(12-4-5-30(28,29)9-12)18(25)14(10)8-22-16-6-11(19(26)27)2-3-15(16)20/h2-3,6,8,12,25H,4-5,9H2,1H3,(H,26,27)/b22-8+/t12-/m1/s1
InChIKeyKCNDPNJWIGZJQV-QFIKJYRCSA-N
XLogP2.20
TPSA149.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.87
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-5-[(4-hydroxy-2-methylphenyl)iminomethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 136792490
methyl 4-chloro-2-[[5-cyano-1-[(3R)-1,1-dioxothiolan-3-yl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methylideneamino]benzoate
CID 136815507
1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 136792456
5-[(3,5-dimethoxyphenyl)iminomethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 136792462
5-(1,3-benzodioxol-5-yliminomethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 136718380
1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxo-5-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
CID 136718387
5-[(4-chlorophenyl)iminomethyl]-1-cyclopentyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135669111
5-[(2-bromophenyl)iminomethyl]-1-cyclopentyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135668752
1-cyclopentyl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
CID 135668565
5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-cyclopentyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135668731
4-[(2,5-dichlorophenyl)iminomethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one
CID 135924784
1-cyclohexyl-6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile
CID 135668900

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[5-cyano-1-[(3R)-1,1-dioxothiolan-3-yl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methylideneamino]benzoic acid?
The IUPAC name of 4-chloro-3-[[5-cyano-1-[(3R)-1,1-dioxothiolan-3-yl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methylideneamino]benzoic acid (CID 136790716) is 4-chloro-3-[[5-cyano-1-[(3R)-1,1-dioxothiolan-3-yl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methylideneamino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[5-cyano-1-[(3R)-1,1-dioxothiolan-3-yl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methylideneamino]benzoic acid?
The canonical SMILES for 4-chloro-3-[[5-cyano-1-[(3R)-1,1-dioxothiolan-3-yl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methylideneamino]benzoic acid is Cc1c(/C=N/c2cc(C(=O)O)ccc2Cl)c(O)n([C@@H]2CCS(=O)(=O)C2)c(=O)c1C#N.
What is the InChIKey of 4-chloro-3-[[5-cyano-1-[(3R)-1,1-dioxothiolan-3-yl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methylideneamino]benzoic acid?
The InChIKey is KCNDPNJWIGZJQV-QFIKJYRCSA-N. The full InChI is InChI=1S/C19H16ClN3O6S/c1-10-13(7-21)17(24)23(12-4-5-30(28,29)9-12)18(25)14(10)8-22-16-6-11(19(26)27)2-3-15(16)20/h2-3,6,8,12,25H,4-5,9H2,1H3,(H,26,27)/b22-8+/t12-/m1/s1.
What are the key properties of 4-chloro-3-[[5-cyano-1-[(3R)-1,1-dioxothiolan-3-yl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methylideneamino]benzoic acid?
4-chloro-3-[[5-cyano-1-[(3R)-1,1-dioxothiolan-3-yl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methylideneamino]benzoic acid has a molecular weight of 449.87 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[5-cyano-1-[(3R)-1,1-dioxothiolan-3-yl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methylideneamino]benzoic acid is sourced from PubChem (CID 136790716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).