methyl (Z)-3-[2-azido-4-(3,4-dichlorophenyl)sulfanyl-3-phenylphenyl]prop-2-enoate

C22H15Cl2N3O2S — CID 142453982

IUPACmethyl (Z)-3-[2-azido-4-(3,4-dichlorophenyl)sulfanyl-3-phenylphenyl]prop-2-enoate
SMILESCOC(=O)/C=C\c1ccc(Sc2ccc(Cl)c(Cl)c2)c(-c2ccccc2)c1N=[N+]=[N-]
InChIInChI=1S/C22H15Cl2N3O2S/c1-29-20(28)12-8-15-7-11-19(30-16-9-10-17(23)18(24)13-16)21(22(15)26-27-25)14-5-3-2-4-6-14/h2-13H,1H3/b12-8-
InChIKeyFWHABCRCSRNUQM-WQLSENKSSA-N
MW456.35 g/mol
LogP7.94
Rot. Bonds6

About methyl (Z)-3-[2-azido-4-(3,4-dichlorophenyl)sulfanyl-3-phenylphenyl]prop-2-enoate

methyl (Z)-3-[2-azido-4-(3,4-dichlorophenyl)sulfanyl-3-phenylphenyl]prop-2-enoate (PubChem CID 142453982) has the molecular formula C22H15Cl2N3O2S and a molecular weight of 456.35 g/mol. Its IUPAC name is methyl (Z)-3-[2-azido-4-(3,4-dichlorophenyl)sulfanyl-3-phenylphenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[2-azido-4-(3,4-dichlorophenyl)sulfanyl-3-phenylphenyl]prop-2-enoate
PubChem CID142453982
Molecular FormulaC22H15Cl2N3O2S
Molecular Weight456.35 g/mol
Exact Mass455.03
IUPAC Namemethyl (Z)-3-[2-azido-4-(3,4-dichlorophenyl)sulfanyl-3-phenylphenyl]prop-2-enoate
SMILESCOC(=O)/C=C\c1ccc(Sc2ccc(Cl)c(Cl)c2)c(-c2ccccc2)c1N=[N+]=[N-]
InChIInChI=1S/C22H15Cl2N3O2S/c1-29-20(28)12-8-15-7-11-19(30-16-9-10-17(23)18(24)13-16)21(22(15)26-27-25)14-5-3-2-4-6-14/h2-13H,1H3/b12-8-
InChIKeyFWHABCRCSRNUQM-WQLSENKSSA-N
XLogP7.94
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.35
LogP ≤ 57.94
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 (E)-2-azido-3-[3-bromo-4-(3,4-dichlorophenyl)sulfanylphenyl]prop-2-enoate
CID 135358697
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methyl (E)-3-(4-azidophenyl)prop-2-enoate
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methyl (E)-3-[2-azido-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]prop-2-enoate
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methyl (E)-3-(2-benzoyl-4-methoxyphenyl)prop-2-enoate
CID 122392377
2-(3,4-dichlorophenyl)sulfanyl-4-methoxybenzoic acid
CID 81308961
3-[2-chloro-4-(2-methoxyphenyl)sulfanylphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 68984516
methyl 3-(4-chloro-2-formylphenyl)prop-2-enoate
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CID 54391756

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[2-azido-4-(3,4-dichlorophenyl)sulfanyl-3-phenylphenyl]prop-2-enoate?
The IUPAC name of methyl (Z)-3-[2-azido-4-(3,4-dichlorophenyl)sulfanyl-3-phenylphenyl]prop-2-enoate (CID 142453982) is methyl (Z)-3-[2-azido-4-(3,4-dichlorophenyl)sulfanyl-3-phenylphenyl]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-[2-azido-4-(3,4-dichlorophenyl)sulfanyl-3-phenylphenyl]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-[2-azido-4-(3,4-dichlorophenyl)sulfanyl-3-phenylphenyl]prop-2-enoate is COC(=O)/C=C\c1ccc(Sc2ccc(Cl)c(Cl)c2)c(-c2ccccc2)c1N=[N+]=[N-].
What is the InChIKey of methyl (Z)-3-[2-azido-4-(3,4-dichlorophenyl)sulfanyl-3-phenylphenyl]prop-2-enoate?
The InChIKey is FWHABCRCSRNUQM-WQLSENKSSA-N. The full InChI is InChI=1S/C22H15Cl2N3O2S/c1-29-20(28)12-8-15-7-11-19(30-16-9-10-17(23)18(24)13-16)21(22(15)26-27-25)14-5-3-2-4-6-14/h2-13H,1H3/b12-8-.
What are the key properties of methyl (Z)-3-[2-azido-4-(3,4-dichlorophenyl)sulfanyl-3-phenylphenyl]prop-2-enoate?
methyl (Z)-3-[2-azido-4-(3,4-dichlorophenyl)sulfanyl-3-phenylphenyl]prop-2-enoate has a molecular weight of 456.35 g/mol, XLogP of 7.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[2-azido-4-(3,4-dichlorophenyl)sulfanyl-3-phenylphenyl]prop-2-enoate is sourced from PubChem (CID 142453982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).