N-[(Z)-[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-4-nitrobenzamide

C24H19F2N5O4S — CID 100899423

IUPACN-[(Z)-[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-4-nitrobenzamide
SMILESCOc1ccc(/C=N\NC(=O)c2ccc([N+](=O)[O-])cc2)cc1CSc1nc(C(F)F)cc(C)c1C#N
InChIInChI=1S/C24H19F2N5O4S/c1-14-9-20(22(25)26)29-24(19(14)11-27)36-13-17-10-15(3-8-21(17)35-2)12-28-30-23(32)16-4-6-18(7-5-16)31(33)34/h3-10,12,22H,13H2,1-2H3,(H,30,32)/b28-12-
InChIKeyYYIHHGCOFDCDPX-NVJOKUIPSA-N
MW511.51 g/mol
LogP5.17
Rot. Bonds9

About N-[(Z)-[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-4-nitrobenzamide

N-[(Z)-[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-4-nitrobenzamide (PubChem CID 100899423) has the molecular formula C24H19F2N5O4S and a molecular weight of 511.51 g/mol. Its IUPAC name is N-[(Z)-[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(Z)-[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-4-nitrobenzamide
PubChem CID100899423
Molecular FormulaC24H19F2N5O4S
Molecular Weight511.51 g/mol
Exact Mass511.11
IUPAC NameN-[(Z)-[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-4-nitrobenzamide
SMILESCOc1ccc(/C=N\NC(=O)c2ccc([N+](=O)[O-])cc2)cc1CSc1nc(C(F)F)cc(C)c1C#N
InChIInChI=1S/C24H19F2N5O4S/c1-14-9-20(22(25)26)29-24(19(14)11-27)36-13-17-10-15(3-8-21(17)35-2)12-28-30-23(32)16-4-6-18(7-5-16)31(33)34/h3-10,12,22H,13H2,1-2H3,(H,30,32)/b28-12-
InChIKeyYYIHHGCOFDCDPX-NVJOKUIPSA-N
XLogP5.17
TPSA130.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.51
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-5-propylthiophene-3-carboxamide
CID 17310942
N-[(E)-[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-2-[(3-fluorophenyl)methylsulfanyl]acetamide
CID 17285213
2-[2-[[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620713
N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 771719
N-[[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-3,5-dihydroxybenzamide
CID 71944825
N-[(4-methoxy-3-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 2245175
6-(difluoromethyl)-2-[[2-methoxy-5-[(Z)-[1-(2-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-methylpyridine-3-carbonitrile
CID 6210583
N-[(E)-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-4-fluorobenzamide
CID 6873026
4-hydroxy-3-methoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 71537756
4-fluoro-N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]benzamide
CID 98090583
4-(methoxymethyl)-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile
CID 50874203
N-[(Z)-(4-cyanophenyl)methylideneamino]-4-nitrobenzamide
CID 5373177

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[(Z)-[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-4-nitrobenzamide (CID 100899423) is N-[(Z)-[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[(Z)-[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[(Z)-[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-4-nitrobenzamide is COc1ccc(/C=N\NC(=O)c2ccc([N+](=O)[O-])cc2)cc1CSc1nc(C(F)F)cc(C)c1C#N.
What is the InChIKey of N-[(Z)-[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-4-nitrobenzamide?
The InChIKey is YYIHHGCOFDCDPX-NVJOKUIPSA-N. The full InChI is InChI=1S/C24H19F2N5O4S/c1-14-9-20(22(25)26)29-24(19(14)11-27)36-13-17-10-15(3-8-21(17)35-2)12-28-30-23(32)16-4-6-18(7-5-16)31(33)34/h3-10,12,22H,13H2,1-2H3,(H,30,32)/b28-12-.
What are the key properties of N-[(Z)-[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-4-nitrobenzamide?
N-[(Z)-[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-4-nitrobenzamide has a molecular weight of 511.51 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 100899423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).