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

C22H18FNO3S — CID 67753094

IUPACmethyl (Z)-2-[2-[(E)-2-fluoro-1-(4-phenyl-1,3-thiazol-2-yl)ethenyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(\C(=O)OC)c1ccccc1/C(=C\F)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H18FNO3S/c1-26-13-19(22(25)27-2)17-11-7-6-10-16(17)18(12-23)21-24-20(14-28-21)15-8-4-3-5-9-15/h3-14H,1-2H3/b18-12+,19-13-
InChIKeyGGACMEIOAPYCFN-LOEKEGPCSA-N
MW395.46 g/mol
LogP5.33
Rot. Bonds6

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

methyl (Z)-2-[2-[(E)-2-fluoro-1-(4-phenyl-1,3-thiazol-2-yl)ethenyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 67753094) has the molecular formula C22H18FNO3S and a molecular weight of 395.46 g/mol. Its IUPAC name is methyl (Z)-2-[2-[(E)-2-fluoro-1-(4-phenyl-1,3-thiazol-2-yl)ethenyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[2-[(E)-2-fluoro-1-(4-phenyl-1,3-thiazol-2-yl)ethenyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID67753094
Molecular FormulaC22H18FNO3S
Molecular Weight395.46 g/mol
Exact Mass395.10
IUPAC Namemethyl (Z)-2-[2-[(E)-2-fluoro-1-(4-phenyl-1,3-thiazol-2-yl)ethenyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(\C(=O)OC)c1ccccc1/C(=C\F)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H18FNO3S/c1-26-13-19(22(25)27-2)17-11-7-6-10-16(17)18(12-23)21-24-20(14-28-21)15-8-4-3-5-9-15/h3-14H,1-2H3/b18-12+,19-13-
InChIKeyGGACMEIOAPYCFN-LOEKEGPCSA-N
XLogP5.33
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.33
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-1-(4-phenyl-1,3-thiazol-2-yl)ethenyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (Z)-2-[2-[(E)-2-fluoro-1-(4-phenyl-1,3-thiazol-2-yl)ethenyl]phenyl]-3-methoxyprop-2-enoate (CID 67753094) is methyl (Z)-2-[2-[(E)-2-fluoro-1-(4-phenyl-1,3-thiazol-2-yl)ethenyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (Z)-2-[2-[(E)-2-fluoro-1-(4-phenyl-1,3-thiazol-2-yl)ethenyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (Z)-2-[2-[(E)-2-fluoro-1-(4-phenyl-1,3-thiazol-2-yl)ethenyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(\C(=O)OC)c1ccccc1/C(=C\F)c1nc(-c2ccccc2)cs1.
What is the InChIKey of methyl (Z)-2-[2-[(E)-2-fluoro-1-(4-phenyl-1,3-thiazol-2-yl)ethenyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is GGACMEIOAPYCFN-LOEKEGPCSA-N. The full InChI is InChI=1S/C22H18FNO3S/c1-26-13-19(22(25)27-2)17-11-7-6-10-16(17)18(12-23)21-24-20(14-28-21)15-8-4-3-5-9-15/h3-14H,1-2H3/b18-12+,19-13-.
What are the key properties of methyl (Z)-2-[2-[(E)-2-fluoro-1-(4-phenyl-1,3-thiazol-2-yl)ethenyl]phenyl]-3-methoxyprop-2-enoate?
methyl (Z)-2-[2-[(E)-2-fluoro-1-(4-phenyl-1,3-thiazol-2-yl)ethenyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 395.46 g/mol, XLogP of 5.33, 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-1-(4-phenyl-1,3-thiazol-2-yl)ethenyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 67753094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).