(E)-N-hydroxy-3-[4-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]phenyl]prop-2-enamide

C25H23N3O3S — CID 177378852

IUPAC(E)-N-hydroxy-3-[4-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]phenyl]prop-2-enamide
SMILESCOc1ccc(Cn2c(SCc3ccc(/C=C/C(=O)NO)cc3)nc3ccccc32)cc1
InChIInChI=1S/C25H23N3O3S/c1-31-21-13-10-19(11-14-21)16-28-23-5-3-2-4-22(23)26-25(28)32-17-20-8-6-18(7-9-20)12-15-24(29)27-30/h2-15,30H,16-17H2,1H3,(H,27,29)/b15-12+
InChIKeyJURDQQAQVGXQPJ-NTCAYCPXSA-N
MW445.54 g/mol
LogP4.90
Rot. Bonds8

About (E)-N-hydroxy-3-[4-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]phenyl]prop-2-enamide

(E)-N-hydroxy-3-[4-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]phenyl]prop-2-enamide (PubChem CID 177378852) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[4-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[4-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]phenyl]prop-2-enamide
PubChem CID177378852
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC Name(E)-N-hydroxy-3-[4-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]phenyl]prop-2-enamide
SMILESCOc1ccc(Cn2c(SCc3ccc(/C=C/C(=O)NO)cc3)nc3ccccc32)cc1
InChIInChI=1S/C25H23N3O3S/c1-31-21-13-10-19(11-14-21)16-28-23-5-3-2-4-22(23)26-25(28)32-17-20-8-6-18(7-9-20)12-15-24(29)27-30/h2-15,30H,16-17H2,1H3,(H,27,29)/b15-12+
InChIKeyJURDQQAQVGXQPJ-NTCAYCPXSA-N
XLogP4.90
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(4-fluorophenyl)methylsulfanyl]benzimidazol-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 3717605
4-[(1-benzylbenzimidazol-2-yl)sulfanylmethyl]-N-hydroxybenzamide
CID 177378840
(E)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 175670562
N-hydroxy-3-[4-[[3-(4-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]methyl]phenyl]prop-2-enamide
CID 175872723
2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 46731944
methyl 2-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]acetate
CID 56697290
methyl 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate
CID 43814545
methyl 4-[[3-[(4-methoxyphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzoate
CID 20887072
(E)-3-[2-benzylsulfanyl-1-[3-(dimethylamino)-2,2-dimethylpropyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 11774992
(E)-3-(4-methoxyphenyl)-N-(1-methylbenzimidazol-2-yl)prop-2-enamide
CID 873082
ethyl 1-[2-(4-methoxyphenyl)ethyl]-2-[[4-(2-phenylethenyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
CID 75145110
N-hydroxy-3-[3-[1-[2-(3-methoxyphenyl)ethyl]benzimidazol-2-yl]phenyl]prop-2-enamide
CID 87855611

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[4-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[4-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]phenyl]prop-2-enamide (CID 177378852) is (E)-N-hydroxy-3-[4-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[4-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[4-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]phenyl]prop-2-enamide is COc1ccc(Cn2c(SCc3ccc(/C=C/C(=O)NO)cc3)nc3ccccc32)cc1.
What is the InChIKey of (E)-N-hydroxy-3-[4-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]phenyl]prop-2-enamide?
The InChIKey is JURDQQAQVGXQPJ-NTCAYCPXSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-31-21-13-10-19(11-14-21)16-28-23-5-3-2-4-22(23)26-25(28)32-17-20-8-6-18(7-9-20)12-15-24(29)27-30/h2-15,30H,16-17H2,1H3,(H,27,29)/b15-12+.
What are the key properties of (E)-N-hydroxy-3-[4-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]phenyl]prop-2-enamide?
(E)-N-hydroxy-3-[4-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]phenyl]prop-2-enamide has a molecular weight of 445.54 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[4-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 177378852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).