(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile

C25H21ClN2O5S — CID 6586814

IUPAC(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N([C@H]2CCS(=O)(=O)C2)C(=O)/C1=C\c1ccc(OCc2ccccc2Cl)cc1
InChIInChI=1S/C25H21ClN2O5S/c1-16-21(24(29)28(25(30)22(16)13-27)19-10-11-34(31,32)15-19)12-17-6-8-20(9-7-17)33-14-18-4-2-3-5-23(18)26/h2-9,12,19H,10-11,14-15H2,1H3/b21-12-/t19-/m0/s1
InChIKeyXWMVFTRZBFYBJF-VFAFIFLJSA-N
MW496.97 g/mol
LogP3.70
Rot. Bonds5

About (5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile

(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 6586814) has the molecular formula C25H21ClN2O5S and a molecular weight of 496.97 g/mol. Its IUPAC name is (5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID6586814
Molecular FormulaC25H21ClN2O5S
Molecular Weight496.97 g/mol
Exact Mass496.09
IUPAC Name(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N([C@H]2CCS(=O)(=O)C2)C(=O)/C1=C\c1ccc(OCc2ccccc2Cl)cc1
InChIInChI=1S/C25H21ClN2O5S/c1-16-21(24(29)28(25(30)22(16)13-27)19-10-11-34(31,32)15-19)12-17-6-8-20(9-7-17)33-14-18-4-2-3-5-23(18)26/h2-9,12,19H,10-11,14-15H2,1H3/b21-12-/t19-/m0/s1
InChIKeyXWMVFTRZBFYBJF-VFAFIFLJSA-N
XLogP3.70
TPSA104.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.97
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 6374482
(5E)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 34511400
(5E)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-methoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 98155851
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 6517696
(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 6579509
1-(1,1-dioxothiolan-3-yl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 3588568
(5E)-1-butan-2-yl-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19110493
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-1-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 7723922
(5E)-1-(1,1-dioxothiolan-3-yl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 6529798
1-(1,1-dioxothiolan-3-yl)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 3279984
5-[(2,4-dimethoxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 3791317
(5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19112835

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 6586814) is (5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile is CC1=C(C#N)C(=O)N([C@H]2CCS(=O)(=O)C2)C(=O)/C1=C\c1ccc(OCc2ccccc2Cl)cc1.
What is the InChIKey of (5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is XWMVFTRZBFYBJF-VFAFIFLJSA-N. The full InChI is InChI=1S/C25H21ClN2O5S/c1-16-21(24(29)28(25(30)22(16)13-27)19-10-11-34(31,32)15-19)12-17-6-8-20(9-7-17)33-14-18-4-2-3-5-23(18)26/h2-9,12,19H,10-11,14-15H2,1H3/b21-12-/t19-/m0/s1.
What are the key properties of (5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 496.97 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 6586814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).