methyl (E)-2-azido-3-[3-bromo-4-(3,4-dichlorophenyl)sulfanylphenyl]prop-2-enoate

C16H10BrCl2N3O2S — CID 135358697

IUPACmethyl (E)-2-azido-3-[3-bromo-4-(3,4-dichlorophenyl)sulfanylphenyl]prop-2-enoate
SMILESCOC(=O)/C(=C\c1ccc(Sc2ccc(Cl)c(Cl)c2)c(Br)c1)N=[N+]=[N-]
InChIInChI=1S/C16H10BrCl2N3O2S/c1-24-16(23)14(21-22-20)7-9-2-5-15(11(17)6-9)25-10-3-4-12(18)13(19)8-10/h2-8H,1H3/b14-7+
InChIKeyLFHIYXWDZHXFIH-VGOFMYFVSA-N
MW459.15 g/mol
LogP6.73
Rot. Bonds5

About methyl (E)-2-azido-3-[3-bromo-4-(3,4-dichlorophenyl)sulfanylphenyl]prop-2-enoate

methyl (E)-2-azido-3-[3-bromo-4-(3,4-dichlorophenyl)sulfanylphenyl]prop-2-enoate (PubChem CID 135358697) has the molecular formula C16H10BrCl2N3O2S and a molecular weight of 459.15 g/mol. Its IUPAC name is methyl (E)-2-azido-3-[3-bromo-4-(3,4-dichlorophenyl)sulfanylphenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-azido-3-[3-bromo-4-(3,4-dichlorophenyl)sulfanylphenyl]prop-2-enoate
PubChem CID135358697
Molecular FormulaC16H10BrCl2N3O2S
Molecular Weight459.15 g/mol
Exact Mass456.91
IUPAC Namemethyl (E)-2-azido-3-[3-bromo-4-(3,4-dichlorophenyl)sulfanylphenyl]prop-2-enoate
SMILESCOC(=O)/C(=C\c1ccc(Sc2ccc(Cl)c(Cl)c2)c(Br)c1)N=[N+]=[N-]
InChIInChI=1S/C16H10BrCl2N3O2S/c1-24-16(23)14(21-22-20)7-9-2-5-15(11(17)6-9)25-10-3-4-12(18)13(19)8-10/h2-8H,1H3/b14-7+
InChIKeyLFHIYXWDZHXFIH-VGOFMYFVSA-N
XLogP6.73
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.15
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methyl 2-azido-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 54530667
methyl (Z)-2-azido-3-(4-chlorophenyl)prop-2-enoate
CID 13399245
methyl (Z)-2-azido-3-(2-chlorophenyl)prop-2-enoate
CID 71567268
3-bromo-4-(3,4-dichlorophenyl)sulfanylbenzoic acid
CID 82802076
methyl 2-azido-3-(2,4-dichloro-5-fluorophenyl)prop-2-enoate
CID 162386444
ethyl (Z)-2-azido-3-(3-chloro-4-methoxyphenyl)prop-2-enoate
CID 130420505
methyl (E)-2-azido-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate
CID 86591895
methyl (E)-2-azido-3-(2-chloro-4-phenoxyphenyl)prop-2-enoate
CID 135358693
methyl (Z)-2-azido-3-(4-methylsulfanyl-3-pyridinyl)prop-2-enoate
CID 134971768
methyl (Z)-3-[2-azido-4-(3,4-dichlorophenyl)sulfanyl-3-phenylphenyl]prop-2-enoate
CID 142453982
methyl (E)-2-azido-3-(3,4-dichloro-2-phenoxyphenyl)prop-2-enoate
CID 135358812
methyl (Z)-2-azido-3-(2-propan-2-ylphenyl)prop-2-enoate
CID 155259038

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-azido-3-[3-bromo-4-(3,4-dichlorophenyl)sulfanylphenyl]prop-2-enoate?
The IUPAC name of methyl (E)-2-azido-3-[3-bromo-4-(3,4-dichlorophenyl)sulfanylphenyl]prop-2-enoate (CID 135358697) is methyl (E)-2-azido-3-[3-bromo-4-(3,4-dichlorophenyl)sulfanylphenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-2-azido-3-[3-bromo-4-(3,4-dichlorophenyl)sulfanylphenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-2-azido-3-[3-bromo-4-(3,4-dichlorophenyl)sulfanylphenyl]prop-2-enoate is COC(=O)/C(=C\c1ccc(Sc2ccc(Cl)c(Cl)c2)c(Br)c1)N=[N+]=[N-].
What is the InChIKey of methyl (E)-2-azido-3-[3-bromo-4-(3,4-dichlorophenyl)sulfanylphenyl]prop-2-enoate?
The InChIKey is LFHIYXWDZHXFIH-VGOFMYFVSA-N. The full InChI is InChI=1S/C16H10BrCl2N3O2S/c1-24-16(23)14(21-22-20)7-9-2-5-15(11(17)6-9)25-10-3-4-12(18)13(19)8-10/h2-8H,1H3/b14-7+.
What are the key properties of methyl (E)-2-azido-3-[3-bromo-4-(3,4-dichlorophenyl)sulfanylphenyl]prop-2-enoate?
methyl (E)-2-azido-3-[3-bromo-4-(3,4-dichlorophenyl)sulfanylphenyl]prop-2-enoate has a molecular weight of 459.15 g/mol, XLogP of 6.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-azido-3-[3-bromo-4-(3,4-dichlorophenyl)sulfanylphenyl]prop-2-enoate is sourced from PubChem (CID 135358697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).