N-[[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-3,5-dihydroxybenzamide

C22H20F2N4O4S — CID 71944825

IUPACN-[[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-3,5-dihydroxybenzamide
SMILESCOc1ccc(C=NNC(=O)c2cc(O)cc(O)c2)cc1CSc1nc(C)cc(C(F)F)n1
InChIInChI=1S/C22H20F2N4O4S/c1-12-5-18(20(23)24)27-22(26-12)33-11-15-6-13(3-4-19(15)32-2)10-25-28-21(31)14-7-16(29)9-17(30)8-14/h3-10,20,29-30H,11H2,1-2H3,(H,28,31)
InChIKeyNMKCLIADKUMJMP-UHFFFAOYSA-N
MW474.49 g/mol
LogP4.20
Rot. Bonds8

About N-[[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-3,5-dihydroxybenzamide

N-[[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-3,5-dihydroxybenzamide (PubChem CID 71944825) has the molecular formula C22H20F2N4O4S and a molecular weight of 474.49 g/mol. Its IUPAC name is N-[[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-3,5-dihydroxybenzamide.

Molecular Properties

Compound NameN-[[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-3,5-dihydroxybenzamide
PubChem CID71944825
Molecular FormulaC22H20F2N4O4S
Molecular Weight474.49 g/mol
Exact Mass474.12
IUPAC NameN-[[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-3,5-dihydroxybenzamide
SMILESCOc1ccc(C=NNC(=O)c2cc(O)cc(O)c2)cc1CSc1nc(C)cc(C(F)F)n1
InChIInChI=1S/C22H20F2N4O4S/c1-12-5-18(20(23)24)27-22(26-12)33-11-15-6-13(3-4-19(15)32-2)10-25-28-21(31)14-7-16(29)9-17(30)8-14/h3-10,20,29-30H,11H2,1-2H3,(H,28,31)
InChIKeyNMKCLIADKUMJMP-UHFFFAOYSA-N
XLogP4.20
TPSA116.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[(Z)-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]benzenesulfonamide
CID 5431226
N-[(Z)-[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-4-nitrobenzamide
CID 100899423
(E)-3-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19556513
N-[(E)-[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-5-propylthiophene-3-carboxamide
CID 17310942
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 6866780
N-[(E)-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-4-fluorobenzamide
CID 6873026
4-methoxy-N-[(Z)-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylideneamino]benzamide
CID 28776247
(5E)-5-[[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
CID 6210377
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide
CID 16556106
N-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3,4,5-trihydroxybenzamide
CID 3582011
[4-[(Z)-[(3,5-dihydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 26871357
N-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3,5-dimethoxybenzamide
CID 4051654

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-3,5-dihydroxybenzamide?
The IUPAC name of N-[[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-3,5-dihydroxybenzamide (CID 71944825) is N-[[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-3,5-dihydroxybenzamide.
What is the SMILES notation for N-[[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-3,5-dihydroxybenzamide?
The canonical SMILES for N-[[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-3,5-dihydroxybenzamide is COc1ccc(C=NNC(=O)c2cc(O)cc(O)c2)cc1CSc1nc(C)cc(C(F)F)n1.
What is the InChIKey of N-[[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-3,5-dihydroxybenzamide?
The InChIKey is NMKCLIADKUMJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O4S/c1-12-5-18(20(23)24)27-22(26-12)33-11-15-6-13(3-4-19(15)32-2)10-25-28-21(31)14-7-16(29)9-17(30)8-14/h3-10,20,29-30H,11H2,1-2H3,(H,28,31).
What are the key properties of N-[[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-3,5-dihydroxybenzamide?
N-[[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-3,5-dihydroxybenzamide has a molecular weight of 474.49 g/mol, XLogP of 4.20, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-3,5-dihydroxybenzamide is sourced from PubChem (CID 71944825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).