[4-[4-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenyl] 3-(tert-butyldisulfanyl)-2-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]propanoate

C32H33BrN6O8S3 — CID 166110635

IUPAC[4-[4-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenyl] 3-(tert-butyldisulfanyl)-2-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]propanoate
SMILESCOc1cc(/C=N/n2c(SC)nnc2-c2ccc(OC(=O)C(CSSC(C)(C)C)NCC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)c(Br)cc1O
InChIInChI=1S/C32H33BrN6O8S3/c1-32(2,3)50-49-18-25(34-17-28(41)46-22-12-8-21(9-13-22)39(43)44)30(42)47-23-10-6-19(7-11-23)29-36-37-31(48-5)38(29)35-16-20-14-27(45-4)26(40)15-24(20)33/h6-16,25,34,40H,17-18H2,1-5H3/b35-16+
InChIKeySCAQZAJQFFOXDY-QNVXDBMFSA-N
MW805.75 g/mol
LogP6.58
Rot. Bonds15

About [4-[4-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenyl] 3-(tert-butyldisulfanyl)-2-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]propanoate

[4-[4-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenyl] 3-(tert-butyldisulfanyl)-2-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]propanoate (PubChem CID 166110635) has the molecular formula C32H33BrN6O8S3 and a molecular weight of 805.75 g/mol. Its IUPAC name is [4-[4-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenyl] 3-(tert-butyldisulfanyl)-2-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]propanoate.

Molecular Properties

Compound Name[4-[4-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenyl] 3-(tert-butyldisulfanyl)-2-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]propanoate
PubChem CID166110635
Molecular FormulaC32H33BrN6O8S3
Molecular Weight805.75 g/mol
Exact Mass804.07
IUPAC Name[4-[4-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenyl] 3-(tert-butyldisulfanyl)-2-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]propanoate
SMILESCOc1cc(/C=N/n2c(SC)nnc2-c2ccc(OC(=O)C(CSSC(C)(C)C)NCC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)c(Br)cc1O
InChIInChI=1S/C32H33BrN6O8S3/c1-32(2,3)50-49-18-25(34-17-28(41)46-22-12-8-21(9-13-22)39(43)44)30(42)47-23-10-6-19(7-11-23)29-36-37-31(48-5)38(29)35-16-20-14-27(45-4)26(40)15-24(20)33/h6-16,25,34,40H,17-18H2,1-5H3/b35-16+
InChIKeySCAQZAJQFFOXDY-QNVXDBMFSA-N
XLogP6.58
TPSA180.30 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.75
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of [4-[4-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenyl] 3-(tert-butyldisulfanyl)-2-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]propanoate?
The IUPAC name of [4-[4-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenyl] 3-(tert-butyldisulfanyl)-2-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]propanoate (CID 166110635) is [4-[4-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenyl] 3-(tert-butyldisulfanyl)-2-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]propanoate.
What is the SMILES notation for [4-[4-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenyl] 3-(tert-butyldisulfanyl)-2-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]propanoate?
The canonical SMILES for [4-[4-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenyl] 3-(tert-butyldisulfanyl)-2-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]propanoate is COc1cc(/C=N/n2c(SC)nnc2-c2ccc(OC(=O)C(CSSC(C)(C)C)NCC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)c(Br)cc1O.
What is the InChIKey of [4-[4-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenyl] 3-(tert-butyldisulfanyl)-2-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]propanoate?
The InChIKey is SCAQZAJQFFOXDY-QNVXDBMFSA-N. The full InChI is InChI=1S/C32H33BrN6O8S3/c1-32(2,3)50-49-18-25(34-17-28(41)46-22-12-8-21(9-13-22)39(43)44)30(42)47-23-10-6-19(7-11-23)29-36-37-31(48-5)38(29)35-16-20-14-27(45-4)26(40)15-24(20)33/h6-16,25,34,40H,17-18H2,1-5H3/b35-16+.
What are the key properties of [4-[4-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenyl] 3-(tert-butyldisulfanyl)-2-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]propanoate?
[4-[4-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenyl] 3-(tert-butyldisulfanyl)-2-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]propanoate has a molecular weight of 805.75 g/mol, XLogP of 6.58, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenyl] 3-(tert-butyldisulfanyl)-2-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]propanoate is sourced from PubChem (CID 166110635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).