methyl (Z)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

C19H14F3NO3S — CID 77461110

IUPACmethyl (Z)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(C(F)(F)F)cc1)CSc1nc2ccccc2o1
InChIInChI=1S/C19H14F3NO3S/c1-25-17(24)13(10-12-6-8-14(9-7-12)19(20,21)22)11-27-18-23-15-4-2-3-5-16(15)26-18/h2-10H,11H2,1H3/b13-10+
InChIKeyNZKVMPSIOMCNTA-JLHYYAGUSA-N
MW393.39 g/mol
LogP5.20
Rot. Bonds5

About methyl (Z)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

methyl (Z)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 77461110) has the molecular formula C19H14F3NO3S and a molecular weight of 393.39 g/mol. Its IUPAC name is methyl (Z)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID77461110
Molecular FormulaC19H14F3NO3S
Molecular Weight393.39 g/mol
Exact Mass393.06
IUPAC Namemethyl (Z)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(C(F)(F)F)cc1)CSc1nc2ccccc2o1
InChIInChI=1S/C19H14F3NO3S/c1-25-17(24)13(10-12-6-8-14(9-7-12)19(20,21)22)11-27-18-23-15-4-2-3-5-16(15)26-18/h2-10H,11H2,1H3/b13-10+
InChIKeyNZKVMPSIOMCNTA-JLHYYAGUSA-N
XLogP5.20
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.39
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1,3-benzoxazol-2-yl)-4-[4-(trifluoromethyl)phenyl]but-3-enoate
CID 7802638
methyl 4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylbut-2-enoate
CID 77074451
1-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 134100741
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
CID 103726228
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]ethanone
CID 71798697
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 46607984
(E)-3-(1,3-benzoxazol-2-yl)-4-(4-tert-butylphenyl)but-3-enoate
CID 7986829
3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 46366787
methyl (Z)-3-(4-methoxyphenyl)-2-(trifluoromethylsulfanylmethyl)prop-2-enoate
CID 138974440
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-hydroxypropyl)acetamide
CID 5128603
2-(1,3-benzoxazol-2-ylsulfanyl)-N-pentan-3-ylacetamide
CID 2693066
methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methyl-3-nitrososulfanylbutanoate
CID 87673885

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of methyl (Z)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (CID 77461110) is methyl (Z)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for methyl (Z)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is COC(=O)/C(=C/c1ccc(C(F)(F)F)cc1)CSc1nc2ccccc2o1.
What is the InChIKey of methyl (Z)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is NZKVMPSIOMCNTA-JLHYYAGUSA-N. The full InChI is InChI=1S/C19H14F3NO3S/c1-25-17(24)13(10-12-6-8-14(9-7-12)19(20,21)22)11-27-18-23-15-4-2-3-5-16(15)26-18/h2-10H,11H2,1H3/b13-10+.
What are the key properties of methyl (Z)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
methyl (Z)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 393.39 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 77461110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).