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

C20H18ClN3O6S — CID 136815507

IUPACmethyl 4-chloro-2-[[5-cyano-1-[(3R)-1,1-dioxothiolan-3-yl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methylideneamino]benzoate
SMILESCOC(=O)c1ccc(Cl)cc1/N=C/c1c(C)c(C#N)c(=O)n([C@@H]2CCS(=O)(=O)C2)c1O
InChIInChI=1S/C20H18ClN3O6S/c1-11-15(8-22)18(25)24(13-5-6-31(28,29)10-13)19(26)16(11)9-23-17-7-12(21)3-4-14(17)20(27)30-2/h3-4,7,9,13,26H,5-6,10H2,1-2H3/b23-9+/t13-/m1/s1
InChIKeyVDQOESNUJNJNHB-GUTLRLRMSA-N
MW463.90 g/mol
LogP2.28
Rot. Bonds4

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

methyl 4-chloro-2-[[5-cyano-1-[(3R)-1,1-dioxothiolan-3-yl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methylideneamino]benzoate (PubChem CID 136815507) has the molecular formula C20H18ClN3O6S and a molecular weight of 463.90 g/mol. Its IUPAC name is methyl 4-chloro-2-[[5-cyano-1-[(3R)-1,1-dioxothiolan-3-yl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methylideneamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[[5-cyano-1-[(3R)-1,1-dioxothiolan-3-yl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methylideneamino]benzoate
PubChem CID136815507
Molecular FormulaC20H18ClN3O6S
Molecular Weight463.90 g/mol
Exact Mass463.06
IUPAC Namemethyl 4-chloro-2-[[5-cyano-1-[(3R)-1,1-dioxothiolan-3-yl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methylideneamino]benzoate
SMILESCOC(=O)c1ccc(Cl)cc1/N=C/c1c(C)c(C#N)c(=O)n([C@@H]2CCS(=O)(=O)C2)c1O
InChIInChI=1S/C20H18ClN3O6S/c1-11-15(8-22)18(25)24(13-5-6-31(28,29)10-13)19(26)16(11)9-23-17-7-12(21)3-4-14(17)20(27)30-2/h3-4,7,9,13,26H,5-6,10H2,1-2H3/b23-9+/t13-/m1/s1
InChIKeyVDQOESNUJNJNHB-GUTLRLRMSA-N
XLogP2.28
TPSA138.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.90
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 4-chloro-2-[[5-cyano-1-[(3R)-1,1-dioxothiolan-3-yl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methylideneamino]benzoate with MolForge

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Related Compounds

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
1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 136792456
1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-5-[(4-hydroxy-2-methylphenyl)iminomethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 136792490
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
5-[(4-chlorophenyl)iminomethyl]-1-cyclopentyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135669111
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
methyl 2-chloro-5-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]benzoate
CID 135619866
5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-cyclopentyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135668731
methyl 2-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1-prop-2-enyl-3-pyridinyl)methylideneamino]-4,5-dimethoxybenzoate
CID 135649342
5-[(5-chloro-2-methoxyphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
CID 135668765
5-[(2-bromophenyl)iminomethyl]-1-cyclopentyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135668752

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[[5-cyano-1-[(3R)-1,1-dioxothiolan-3-yl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methylideneamino]benzoate?
The IUPAC name of 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) is methyl 4-chloro-2-[[5-cyano-1-[(3R)-1,1-dioxothiolan-3-yl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methylideneamino]benzoate.
What is the SMILES notation for methyl 4-chloro-2-[[5-cyano-1-[(3R)-1,1-dioxothiolan-3-yl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methylideneamino]benzoate?
The canonical SMILES for methyl 4-chloro-2-[[5-cyano-1-[(3R)-1,1-dioxothiolan-3-yl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methylideneamino]benzoate is COC(=O)c1ccc(Cl)cc1/N=C/c1c(C)c(C#N)c(=O)n([C@@H]2CCS(=O)(=O)C2)c1O.
What is the InChIKey of methyl 4-chloro-2-[[5-cyano-1-[(3R)-1,1-dioxothiolan-3-yl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methylideneamino]benzoate?
The InChIKey is VDQOESNUJNJNHB-GUTLRLRMSA-N. The full InChI is InChI=1S/C20H18ClN3O6S/c1-11-15(8-22)18(25)24(13-5-6-31(28,29)10-13)19(26)16(11)9-23-17-7-12(21)3-4-14(17)20(27)30-2/h3-4,7,9,13,26H,5-6,10H2,1-2H3/b23-9+/t13-/m1/s1.
What are the key properties of methyl 4-chloro-2-[[5-cyano-1-[(3R)-1,1-dioxothiolan-3-yl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methylideneamino]benzoate?
methyl 4-chloro-2-[[5-cyano-1-[(3R)-1,1-dioxothiolan-3-yl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methylideneamino]benzoate has a molecular weight of 463.90 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[[5-cyano-1-[(3R)-1,1-dioxothiolan-3-yl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methylideneamino]benzoate is sourced from PubChem (CID 136815507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).