[2-(trifluoromethyl)phenyl] 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate

C15H9ClF3NO3S — CID 60526672

IUPAC[2-(trifluoromethyl)phenyl] 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESO=C(Oc1ccccc1C(F)(F)F)C1CC(c2ccc(Cl)s2)=NO1
InChIInChI=1S/C15H9ClF3NO3S/c16-13-6-5-12(24-13)9-7-11(23-20-9)14(21)22-10-4-2-1-3-8(10)15(17,18)19/h1-6,11H,7H2
InChIKeyUSWPNDSKLPCTOL-UHFFFAOYSA-N
MW375.76 g/mol
LogP4.52
Rot. Bonds3

About [2-(trifluoromethyl)phenyl] 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate

[2-(trifluoromethyl)phenyl] 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 60526672) has the molecular formula C15H9ClF3NO3S and a molecular weight of 375.76 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl] 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name[2-(trifluoromethyl)phenyl] 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID60526672
Molecular FormulaC15H9ClF3NO3S
Molecular Weight375.76 g/mol
Exact Mass374.99
IUPAC Name[2-(trifluoromethyl)phenyl] 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESO=C(Oc1ccccc1C(F)(F)F)C1CC(c2ccc(Cl)s2)=NO1
InChIInChI=1S/C15H9ClF3NO3S/c16-13-6-5-12(24-13)9-7-11(23-20-9)14(21)22-10-4-2-1-3-8(10)15(17,18)19/h1-6,11H,7H2
InChIKeyUSWPNDSKLPCTOL-UHFFFAOYSA-N
XLogP4.52
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.76
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-benzamidophenyl) 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 60526495
(4-acetamidophenyl) 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 60524248
3-(5-chlorothiophen-2-yl)-N-prop-2-ynyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 47301490
cyclohex-3-en-1-ylmethyl 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 60527208
3-(5-chlorothiophen-2-yl)-N-[2-(cyclopropanecarbonylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 71939531
3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 43150160
3-(5-chlorothiophen-2-yl)-N-(4,5-dimethoxy-2-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 55884214
3-(5-chlorothiophen-2-yl)-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 55872638
(5R)-3-(5-chlorothiophen-2-yl)-N-(4-pyrimidin-2-yloxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 97084934
N-(4-acetylphenyl)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 60527538
3-(5-chlorothiophen-2-yl)-N-[6-(diethylamino)-3-pyridinyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 55881159
[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 55911396

Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)phenyl] 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of [2-(trifluoromethyl)phenyl] 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate (CID 60526672) is [2-(trifluoromethyl)phenyl] 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for [2-(trifluoromethyl)phenyl] 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for [2-(trifluoromethyl)phenyl] 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate is O=C(Oc1ccccc1C(F)(F)F)C1CC(c2ccc(Cl)s2)=NO1.
What is the InChIKey of [2-(trifluoromethyl)phenyl] 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is USWPNDSKLPCTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3NO3S/c16-13-6-5-12(24-13)9-7-11(23-20-9)14(21)22-10-4-2-1-3-8(10)15(17,18)19/h1-6,11H,7H2.
What are the key properties of [2-(trifluoromethyl)phenyl] 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
[2-(trifluoromethyl)phenyl] 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 375.76 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)phenyl] 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 60526672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).