methyl 3-methoxy-2-[3-[2-methyl-4-(trifluoromethyl)phenyl]-2H-1,3-thiazol-5-yl]prop-2-enoate

C16H16F3NO3S — CID 57004725

IUPACmethyl 3-methoxy-2-[3-[2-methyl-4-(trifluoromethyl)phenyl]-2H-1,3-thiazol-5-yl]prop-2-enoate
SMILESCOC=C(C(=O)OC)C1=CN(c2ccc(C(F)(F)F)cc2C)CS1
InChIInChI=1S/C16H16F3NO3S/c1-10-6-11(16(17,18)19)4-5-13(10)20-7-14(24-9-20)12(8-22-2)15(21)23-3/h4-8H,9H2,1-3H3
InChIKeyHLQWBQMQUYDMBW-UHFFFAOYSA-N
MW359.37 g/mol
LogP4.07
Rot. Bonds4

About methyl 3-methoxy-2-[3-[2-methyl-4-(trifluoromethyl)phenyl]-2H-1,3-thiazol-5-yl]prop-2-enoate

methyl 3-methoxy-2-[3-[2-methyl-4-(trifluoromethyl)phenyl]-2H-1,3-thiazol-5-yl]prop-2-enoate (PubChem CID 57004725) has the molecular formula C16H16F3NO3S and a molecular weight of 359.37 g/mol. Its IUPAC name is methyl 3-methoxy-2-[3-[2-methyl-4-(trifluoromethyl)phenyl]-2H-1,3-thiazol-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-methoxy-2-[3-[2-methyl-4-(trifluoromethyl)phenyl]-2H-1,3-thiazol-5-yl]prop-2-enoate
PubChem CID57004725
Molecular FormulaC16H16F3NO3S
Molecular Weight359.37 g/mol
Exact Mass359.08
IUPAC Namemethyl 3-methoxy-2-[3-[2-methyl-4-(trifluoromethyl)phenyl]-2H-1,3-thiazol-5-yl]prop-2-enoate
SMILESCOC=C(C(=O)OC)C1=CN(c2ccc(C(F)(F)F)cc2C)CS1
InChIInChI=1S/C16H16F3NO3S/c1-10-6-11(16(17,18)19)4-5-13(10)20-7-14(24-9-20)12(8-22-2)15(21)23-3/h4-8H,9H2,1-3H3
InChIKeyHLQWBQMQUYDMBW-UHFFFAOYSA-N
XLogP4.07
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 54.07
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

Methyl 7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepine-3-carboxylate
CID 22620717
methyl 2-[3-(2-fluoro-6-methylphenyl)-2H-1,3-thiazol-5-yl]-3-methoxyprop-2-enoate
CID 57173247
methoxyiminomethyl 2-[3-[2-methyl-4-(trifluoromethyl)phenyl]-2H-1,3-thiazol-5-yl]acetate
CID 57315936
Ethyl 2-[1-[2,4-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetate
CID 123448819
ethyl (Z)-4-(cyclopenten-1-yl)-2-methylidene-4-[N-methyl-2-(trifluoromethyl)anilino]but-3-enoate
CID 142327179
methyl 2-[3-(2,6-dimethylphenyl)-2H-1,3-thiazol-5-yl]-3-methoxyprop-2-enoate
CID 57014648
methyl 2-[3-(4-benzoyl-2-methylphenyl)-2H-1,3-thiazol-5-yl]-3-methoxyprop-2-enoate
CID 57197521
methyl 3-methoxy-2-[3-(6-methylnaphthalen-2-yl)-2H-1,3-thiazol-5-yl]prop-2-enoate
CID 57324673

Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-2-[3-[2-methyl-4-(trifluoromethyl)phenyl]-2H-1,3-thiazol-5-yl]prop-2-enoate?
The IUPAC name of methyl 3-methoxy-2-[3-[2-methyl-4-(trifluoromethyl)phenyl]-2H-1,3-thiazol-5-yl]prop-2-enoate (CID 57004725) is methyl 3-methoxy-2-[3-[2-methyl-4-(trifluoromethyl)phenyl]-2H-1,3-thiazol-5-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-methoxy-2-[3-[2-methyl-4-(trifluoromethyl)phenyl]-2H-1,3-thiazol-5-yl]prop-2-enoate?
The canonical SMILES for methyl 3-methoxy-2-[3-[2-methyl-4-(trifluoromethyl)phenyl]-2H-1,3-thiazol-5-yl]prop-2-enoate is COC=C(C(=O)OC)C1=CN(c2ccc(C(F)(F)F)cc2C)CS1.
What is the InChIKey of methyl 3-methoxy-2-[3-[2-methyl-4-(trifluoromethyl)phenyl]-2H-1,3-thiazol-5-yl]prop-2-enoate?
The InChIKey is HLQWBQMQUYDMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO3S/c1-10-6-11(16(17,18)19)4-5-13(10)20-7-14(24-9-20)12(8-22-2)15(21)23-3/h4-8H,9H2,1-3H3.
What are the key properties of methyl 3-methoxy-2-[3-[2-methyl-4-(trifluoromethyl)phenyl]-2H-1,3-thiazol-5-yl]prop-2-enoate?
methyl 3-methoxy-2-[3-[2-methyl-4-(trifluoromethyl)phenyl]-2H-1,3-thiazol-5-yl]prop-2-enoate has a molecular weight of 359.37 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-2-[3-[2-methyl-4-(trifluoromethyl)phenyl]-2H-1,3-thiazol-5-yl]prop-2-enoate is sourced from PubChem (CID 57004725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).