methyl (Z)-2-[2-[(E)-2-fluoro-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]phenyl]-3-methoxyprop-2-enoate

C22H17F2NO3S — CID 67752436

IUPACmethyl (Z)-2-[2-[(E)-2-fluoro-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(\C(=O)OC)c1ccccc1/C=C(/F)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C22H17F2NO3S/c1-27-12-18(22(26)28-2)17-6-4-3-5-15(17)11-19(24)21-25-20(13-29-21)14-7-9-16(23)10-8-14/h3-13H,1-2H3/b18-12-,19-11+
InChIKeyFWEWFPZDGTVRHE-LQVVDUSASA-N
MW413.45 g/mol
LogP5.58
Rot. Bonds6

About methyl (Z)-2-[2-[(E)-2-fluoro-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]phenyl]-3-methoxyprop-2-enoate

methyl (Z)-2-[2-[(E)-2-fluoro-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 67752436) has the molecular formula C22H17F2NO3S and a molecular weight of 413.45 g/mol. Its IUPAC name is methyl (Z)-2-[2-[(E)-2-fluoro-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[2-[(E)-2-fluoro-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID67752436
Molecular FormulaC22H17F2NO3S
Molecular Weight413.45 g/mol
Exact Mass413.09
IUPAC Namemethyl (Z)-2-[2-[(E)-2-fluoro-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(\C(=O)OC)c1ccccc1/C=C(/F)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C22H17F2NO3S/c1-27-12-18(22(26)28-2)17-6-4-3-5-15(17)11-19(24)21-25-20(13-29-21)14-7-9-16(23)10-8-14/h3-13H,1-2H3/b18-12-,19-11+
InChIKeyFWEWFPZDGTVRHE-LQVVDUSASA-N
XLogP5.58
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.45
LogP ≤ 55.58
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[2-[(E)-2-fluoro-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (Z)-2-[2-[(E)-2-fluoro-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]phenyl]-3-methoxyprop-2-enoate (CID 67752436) is methyl (Z)-2-[2-[(E)-2-fluoro-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (Z)-2-[2-[(E)-2-fluoro-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (Z)-2-[2-[(E)-2-fluoro-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(\C(=O)OC)c1ccccc1/C=C(/F)c1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of methyl (Z)-2-[2-[(E)-2-fluoro-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is FWEWFPZDGTVRHE-LQVVDUSASA-N. The full InChI is InChI=1S/C22H17F2NO3S/c1-27-12-18(22(26)28-2)17-6-4-3-5-15(17)11-19(24)21-25-20(13-29-21)14-7-9-16(23)10-8-14/h3-13H,1-2H3/b18-12-,19-11+.
What are the key properties of methyl (Z)-2-[2-[(E)-2-fluoro-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]phenyl]-3-methoxyprop-2-enoate?
methyl (Z)-2-[2-[(E)-2-fluoro-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 413.45 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[2-[(E)-2-fluoro-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 67752436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).