methyl 4-bromo-3-[[N-[(2-bromo-4-fluorophenyl)methyl]-C-(1,3-thiazol-2-yl)carbonimidoyl]amino]but-2-enoate

C16H14Br2FN3O2S — CID 123803366

IUPACmethyl 4-bromo-3-[[N-[(2-bromo-4-fluorophenyl)methyl]-C-(1,3-thiazol-2-yl)carbonimidoyl]amino]but-2-enoate
SMILESCOC(=O)C=C(CBr)N/C(=N\Cc1ccc(F)cc1Br)c1nccs1
InChIInChI=1S/C16H14Br2FN3O2S/c1-24-14(23)7-12(8-17)22-15(16-20-4-5-25-16)21-9-10-2-3-11(19)6-13(10)18/h2-7H,8-9H2,1H3,(H,21,22)
InChIKeyHWJJDMSUVIPFSU-UHFFFAOYSA-N
MW491.18 g/mol
LogP4.03
Rot. Bonds6

About methyl 4-bromo-3-[[N-[(2-bromo-4-fluorophenyl)methyl]-C-(1,3-thiazol-2-yl)carbonimidoyl]amino]but-2-enoate

methyl 4-bromo-3-[[N-[(2-bromo-4-fluorophenyl)methyl]-C-(1,3-thiazol-2-yl)carbonimidoyl]amino]but-2-enoate (PubChem CID 123803366) has the molecular formula C16H14Br2FN3O2S and a molecular weight of 491.18 g/mol. Its IUPAC name is methyl 4-bromo-3-[[N-[(2-bromo-4-fluorophenyl)methyl]-C-(1,3-thiazol-2-yl)carbonimidoyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl 4-bromo-3-[[N-[(2-bromo-4-fluorophenyl)methyl]-C-(1,3-thiazol-2-yl)carbonimidoyl]amino]but-2-enoate
PubChem CID123803366
Molecular FormulaC16H14Br2FN3O2S
Molecular Weight491.18 g/mol
Exact Mass488.92
IUPAC Namemethyl 4-bromo-3-[[N-[(2-bromo-4-fluorophenyl)methyl]-C-(1,3-thiazol-2-yl)carbonimidoyl]amino]but-2-enoate
SMILESCOC(=O)C=C(CBr)N/C(=N\Cc1ccc(F)cc1Br)c1nccs1
InChIInChI=1S/C16H14Br2FN3O2S/c1-24-14(23)7-12(8-17)22-15(16-20-4-5-25-16)21-9-10-2-3-11(19)6-13(10)18/h2-7H,8-9H2,1H3,(H,21,22)
InChIKeyHWJJDMSUVIPFSU-UHFFFAOYSA-N
XLogP4.03
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.18
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-[[N-[(2-bromo-4-fluorophenyl)methyl]-C-(1,3-thiazol-2-yl)carbonimidoyl]amino]but-2-enoate?
The IUPAC name of methyl 4-bromo-3-[[N-[(2-bromo-4-fluorophenyl)methyl]-C-(1,3-thiazol-2-yl)carbonimidoyl]amino]but-2-enoate (CID 123803366) is methyl 4-bromo-3-[[N-[(2-bromo-4-fluorophenyl)methyl]-C-(1,3-thiazol-2-yl)carbonimidoyl]amino]but-2-enoate.
What is the SMILES notation for methyl 4-bromo-3-[[N-[(2-bromo-4-fluorophenyl)methyl]-C-(1,3-thiazol-2-yl)carbonimidoyl]amino]but-2-enoate?
The canonical SMILES for methyl 4-bromo-3-[[N-[(2-bromo-4-fluorophenyl)methyl]-C-(1,3-thiazol-2-yl)carbonimidoyl]amino]but-2-enoate is COC(=O)C=C(CBr)N/C(=N\Cc1ccc(F)cc1Br)c1nccs1.
What is the InChIKey of methyl 4-bromo-3-[[N-[(2-bromo-4-fluorophenyl)methyl]-C-(1,3-thiazol-2-yl)carbonimidoyl]amino]but-2-enoate?
The InChIKey is HWJJDMSUVIPFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2FN3O2S/c1-24-14(23)7-12(8-17)22-15(16-20-4-5-25-16)21-9-10-2-3-11(19)6-13(10)18/h2-7H,8-9H2,1H3,(H,21,22).
What are the key properties of methyl 4-bromo-3-[[N-[(2-bromo-4-fluorophenyl)methyl]-C-(1,3-thiazol-2-yl)carbonimidoyl]amino]but-2-enoate?
methyl 4-bromo-3-[[N-[(2-bromo-4-fluorophenyl)methyl]-C-(1,3-thiazol-2-yl)carbonimidoyl]amino]but-2-enoate has a molecular weight of 491.18 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-[[N-[(2-bromo-4-fluorophenyl)methyl]-C-(1,3-thiazol-2-yl)carbonimidoyl]amino]but-2-enoate is sourced from PubChem (CID 123803366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).