phenyl 4-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-4-fluoro-2-(methoxymethylidene)but-3-enoate

C21H14Cl2FNO3S — CID 173335906

IUPACphenyl 4-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-4-fluoro-2-(methoxymethylidene)but-3-enoate
SMILESCOC=C(C=C(F)c1csc(-c2ccc(Cl)c(Cl)c2)n1)C(=O)Oc1ccccc1
InChIInChI=1S/C21H14Cl2FNO3S/c1-27-11-14(21(26)28-15-5-3-2-4-6-15)10-18(24)19-12-29-20(25-19)13-7-8-16(22)17(23)9-13/h2-12H,1H3
InChIKeyISGFROTZMWQOEK-UHFFFAOYSA-N
MW450.32 g/mol
LogP6.56
Rot. Bonds6

About phenyl 4-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-4-fluoro-2-(methoxymethylidene)but-3-enoate

phenyl 4-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-4-fluoro-2-(methoxymethylidene)but-3-enoate (PubChem CID 173335906) has the molecular formula C21H14Cl2FNO3S and a molecular weight of 450.32 g/mol. Its IUPAC name is phenyl 4-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-4-fluoro-2-(methoxymethylidene)but-3-enoate.

Molecular Properties

Compound Namephenyl 4-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-4-fluoro-2-(methoxymethylidene)but-3-enoate
PubChem CID173335906
Molecular FormulaC21H14Cl2FNO3S
Molecular Weight450.32 g/mol
Exact Mass449.01
IUPAC Namephenyl 4-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-4-fluoro-2-(methoxymethylidene)but-3-enoate
SMILESCOC=C(C=C(F)c1csc(-c2ccc(Cl)c(Cl)c2)n1)C(=O)Oc1ccccc1
InChIInChI=1S/C21H14Cl2FNO3S/c1-27-11-14(21(26)28-15-5-3-2-4-6-15)10-18(24)19-12-29-20(25-19)13-7-8-16(22)17(23)9-13/h2-12H,1H3
InChIKeyISGFROTZMWQOEK-UHFFFAOYSA-N
XLogP6.56
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.32
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 4-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-4-fluoro-2-(methoxymethylidene)but-3-enoate?
The IUPAC name of phenyl 4-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-4-fluoro-2-(methoxymethylidene)but-3-enoate (CID 173335906) is phenyl 4-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-4-fluoro-2-(methoxymethylidene)but-3-enoate.
What is the SMILES notation for phenyl 4-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-4-fluoro-2-(methoxymethylidene)but-3-enoate?
The canonical SMILES for phenyl 4-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-4-fluoro-2-(methoxymethylidene)but-3-enoate is COC=C(C=C(F)c1csc(-c2ccc(Cl)c(Cl)c2)n1)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 4-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-4-fluoro-2-(methoxymethylidene)but-3-enoate?
The InChIKey is ISGFROTZMWQOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2FNO3S/c1-27-11-14(21(26)28-15-5-3-2-4-6-15)10-18(24)19-12-29-20(25-19)13-7-8-16(22)17(23)9-13/h2-12H,1H3.
What are the key properties of phenyl 4-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-4-fluoro-2-(methoxymethylidene)but-3-enoate?
phenyl 4-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-4-fluoro-2-(methoxymethylidene)but-3-enoate has a molecular weight of 450.32 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-4-fluoro-2-(methoxymethylidene)but-3-enoate is sourced from PubChem (CID 173335906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).