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

C22H16Cl2FNO3S — CID 67752211

IUPACmethyl (E)-2-[2-[(E)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1/C=C(/F)c1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C22H16Cl2FNO3S/c1-28-11-16(22(27)29-2)15-6-4-3-5-13(15)10-19(25)21-26-20(12-30-21)14-7-8-17(23)18(24)9-14/h3-12H,1-2H3/b16-11+,19-10+
InChIKeyKHDZTQRFZHSLKH-GLHNYPDBSA-N
MW464.35 g/mol
LogP6.74
Rot. Bonds6

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

methyl (E)-2-[2-[(E)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 67752211) has the molecular formula C22H16Cl2FNO3S and a molecular weight of 464.35 g/mol. Its IUPAC name is methyl (E)-2-[2-[(E)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[2-[(E)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID67752211
Molecular FormulaC22H16Cl2FNO3S
Molecular Weight464.35 g/mol
Exact Mass463.02
IUPAC Namemethyl (E)-2-[2-[(E)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1/C=C(/F)c1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C22H16Cl2FNO3S/c1-28-11-16(22(27)29-2)15-6-4-3-5-13(15)10-19(25)21-26-20(12-30-21)14-7-8-17(23)18(24)9-14/h3-12H,1-2H3/b16-11+,19-10+
InChIKeyKHDZTQRFZHSLKH-GLHNYPDBSA-N
XLogP6.74
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.35
LogP ≤ 56.74
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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Related Compounds

2-[2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoic acid
CID 67752985
methyl 2-[2-[2-[5-bromo-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate
CID 77348215
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
methyl 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate
CID 174727553
ethyl 4-(3,4-dichlorophenyl)-1,3-thiazole-2-carboxylate
CID 46242291
phenyl 4-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-4-fluoro-2-(methoxymethylidene)but-3-enoate
CID 173335906
ethyl 3-[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]-2-ethoxyprop-2-enoate
CID 139693295
1-[4-(3-chloro-4-fluorophenyl)-1,3-thiazol-2-yl]ethanone
CID 63524922
methyl (E)-3-(4-hydroxy-3-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enoate
CID 135811975
methyl 3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]benzoate
CID 84565454
4-(3-chloro-4-fluorophenyl)-1,3-thiazole-2-carboxylic acid
CID 79566531
[2-[2-carboxy-4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]phenyl]-methoxyazanium
CID 144556950

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[2-[(E)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[2-[(E)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate (CID 67752211) is methyl (E)-2-[2-[(E)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-[(E)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[2-[(E)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1/C=C(/F)c1nc(-c2ccc(Cl)c(Cl)c2)cs1.
What is the InChIKey of methyl (E)-2-[2-[(E)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is KHDZTQRFZHSLKH-GLHNYPDBSA-N. The full InChI is InChI=1S/C22H16Cl2FNO3S/c1-28-11-16(22(27)29-2)15-6-4-3-5-13(15)10-19(25)21-26-20(12-30-21)14-7-8-17(23)18(24)9-14/h3-12H,1-2H3/b16-11+,19-10+.
What are the key properties of methyl (E)-2-[2-[(E)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[2-[(E)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 464.35 g/mol, XLogP of 6.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[2-[(E)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 67752211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).