methyl 2-[2-[2-[2-(2-ethyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate

C21H19FN2O3S2 — CID 139629500

IUPACmethyl 2-[2-[2-[2-(2-ethyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate
SMILESCCc1nc(-c2nc(C(F)=Cc3ccccc3C(=COC)C(=O)OC)cs2)cs1
InChIInChI=1S/C21H19FN2O3S2/c1-4-19-23-18(12-28-19)20-24-17(11-29-20)16(22)9-13-7-5-6-8-14(13)15(10-26-2)21(25)27-3/h5-12H,4H2,1-3H3
InChIKeyPNJRCZROKFYSET-UHFFFAOYSA-N
MW430.53 g/mol
LogP5.46
Rot. Bonds7

About methyl 2-[2-[2-[2-(2-ethyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate

methyl 2-[2-[2-[2-(2-ethyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 139629500) has the molecular formula C21H19FN2O3S2 and a molecular weight of 430.53 g/mol. Its IUPAC name is methyl 2-[2-[2-[2-(2-ethyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[2-[2-(2-ethyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID139629500
Molecular FormulaC21H19FN2O3S2
Molecular Weight430.53 g/mol
Exact Mass430.08
IUPAC Namemethyl 2-[2-[2-[2-(2-ethyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate
SMILESCCc1nc(-c2nc(C(F)=Cc3ccccc3C(=COC)C(=O)OC)cs2)cs1
InChIInChI=1S/C21H19FN2O3S2/c1-4-19-23-18(12-28-19)20-24-17(11-29-20)16(22)9-13-7-5-6-8-14(13)15(10-26-2)21(25)27-3/h5-12H,4H2,1-3H3
InChIKeyPNJRCZROKFYSET-UHFFFAOYSA-N
XLogP5.46
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

methyl (E)-2-[2-[(E)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate
CID 67752211
2-ethyl-4-[4-[2-fluoro-1-(2-methylphenyl)ethenyl]-1,3-thiazol-2-yl]-1,3-thiazole;3-methoxyprop-2-enoic acid
CID 67842595
ethyl 3-[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]-2-ethoxyprop-2-enoate
CID 139693295
methyl 2-[2-[2-[5-bromo-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate
CID 77348215
methyl 3-methoxy-2-naphthalen-1-ylprop-2-enoate
CID 57075393
methyl 3-methoxy-2-[2-[2-(2-methylphenyl)ethenyl]phenyl]prop-2-enoate
CID 70350136
2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]benzoic acid
CID 12680860
methyl 3-methoxy-2-[2-[(4-phenoxy-1,3,5-triazin-2-yl)oxy]phenyl]prop-2-enoate
CID 54201537
3-methoxy-2-[2-[1-(2-pentan-2-yl-1,3-thiazol-4-yl)ethenyl]phenyl]prop-2-enoic acid
CID 67860679
methyl (E)-2-[2-[[5-ethyl-2-(trifluoromethyl)-1,3-thiazol-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 10194309
methyl 2-[2-[[5-ethyl-2-(trifluoromethyl)-1,3-thiazol-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 85340354
methyl 2-(2-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 115422199

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[2-(2-ethyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl 2-[2-[2-[2-(2-ethyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate (CID 139629500) is methyl 2-[2-[2-[2-(2-ethyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl 2-[2-[2-[2-(2-ethyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl 2-[2-[2-[2-(2-ethyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate is CCc1nc(-c2nc(C(F)=Cc3ccccc3C(=COC)C(=O)OC)cs2)cs1.
What is the InChIKey of methyl 2-[2-[2-[2-(2-ethyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is PNJRCZROKFYSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3S2/c1-4-19-23-18(12-28-19)20-24-17(11-29-20)16(22)9-13-7-5-6-8-14(13)15(10-26-2)21(25)27-3/h5-12H,4H2,1-3H3.
What are the key properties of methyl 2-[2-[2-[2-(2-ethyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate?
methyl 2-[2-[2-[2-(2-ethyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 430.53 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-[2-(2-ethyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 139629500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).