(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate

C17H11ClFNO3S — CID 7880645

IUPAC(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(F)c(Cl)c1)OCc1coc(-c2cccs2)n1
InChIInChI=1S/C17H11ClFNO3S/c18-13-8-11(3-5-14(13)19)4-6-16(21)22-9-12-10-23-17(20-12)15-2-1-7-24-15/h1-8,10H,9H2/b6-4+
InChIKeyNTCRIQWXSAUVIR-GQCTYLIASA-N
MW363.80 g/mol
LogP4.95
Rot. Bonds5

About (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate

(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate (PubChem CID 7880645) has the molecular formula C17H11ClFNO3S and a molecular weight of 363.80 g/mol. Its IUPAC name is (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
PubChem CID7880645
Molecular FormulaC17H11ClFNO3S
Molecular Weight363.80 g/mol
Exact Mass363.01
IUPAC Name(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(F)c(Cl)c1)OCc1coc(-c2cccs2)n1
InChIInChI=1S/C17H11ClFNO3S/c18-13-8-11(3-5-14(13)19)4-6-16(21)22-9-12-10-23-17(20-12)15-2-1-7-24-15/h1-8,10H,9H2/b6-4+
InChIKeyNTCRIQWXSAUVIR-GQCTYLIASA-N
XLogP4.95
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 54.95
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

(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996537
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-formylbenzoate
CID 7669328
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8651891
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl thiophene-2-carboxylate
CID 8631208
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 5-chlorothiophene-2-carboxylate
CID 7146562
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate
CID 7681088
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetate
CID 18279947
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2,3-dimethylquinoxaline-6-carboxylate
CID 7720920
1-[5-fluoro-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]ethanone
CID 112787694
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8945706
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 16870189
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-naphthalen-1-ylacetate
CID 7782747

Frequently Asked Questions

What is the IUPAC name of (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
The IUPAC name of (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate (CID 7880645) is (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
The canonical SMILES for (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate is O=C(/C=C/c1ccc(F)c(Cl)c1)OCc1coc(-c2cccs2)n1.
What is the InChIKey of (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
The InChIKey is NTCRIQWXSAUVIR-GQCTYLIASA-N. The full InChI is InChI=1S/C17H11ClFNO3S/c18-13-8-11(3-5-14(13)19)4-6-16(21)22-9-12-10-23-17(20-12)15-2-1-7-24-15/h1-8,10H,9H2/b6-4+.
What are the key properties of (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate has a molecular weight of 363.80 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7880645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).