bis[5-[2-(1,3-oxazol-2-yl)-5-(trifluoromethyl)phenyl]thiophen-3-yl]methanone

C29H14F6N2O3S2 — CID 174624987

IUPACbis[5-[2-(1,3-oxazol-2-yl)-5-(trifluoromethyl)phenyl]thiophen-3-yl]methanone
SMILESO=C(c1csc(-c2cc(C(F)(F)F)ccc2-c2ncco2)c1)c1csc(-c2cc(C(F)(F)F)ccc2-c2ncco2)c1
InChIInChI=1S/C29H14F6N2O3S2/c30-28(31,32)17-1-3-19(26-36-5-7-39-26)21(11-17)23-9-15(13-41-23)25(38)16-10-24(42-14-16)22-12-18(29(33,34)35)2-4-20(22)27-37-6-8-40-27/h1-14H
InChIKeyMRVCYLBVYFIKCO-UHFFFAOYSA-N
MW616.56 g/mol
LogP9.72
Rot. Bonds6

About bis[5-[2-(1,3-oxazol-2-yl)-5-(trifluoromethyl)phenyl]thiophen-3-yl]methanone

bis[5-[2-(1,3-oxazol-2-yl)-5-(trifluoromethyl)phenyl]thiophen-3-yl]methanone (PubChem CID 174624987) has the molecular formula C29H14F6N2O3S2 and a molecular weight of 616.56 g/mol. Its IUPAC name is bis[5-[2-(1,3-oxazol-2-yl)-5-(trifluoromethyl)phenyl]thiophen-3-yl]methanone.

Molecular Properties

Compound Namebis[5-[2-(1,3-oxazol-2-yl)-5-(trifluoromethyl)phenyl]thiophen-3-yl]methanone
PubChem CID174624987
Molecular FormulaC29H14F6N2O3S2
Molecular Weight616.56 g/mol
Exact Mass616.04
IUPAC Namebis[5-[2-(1,3-oxazol-2-yl)-5-(trifluoromethyl)phenyl]thiophen-3-yl]methanone
SMILESO=C(c1csc(-c2cc(C(F)(F)F)ccc2-c2ncco2)c1)c1csc(-c2cc(C(F)(F)F)ccc2-c2ncco2)c1
InChIInChI=1S/C29H14F6N2O3S2/c30-28(31,32)17-1-3-19(26-36-5-7-39-26)21(11-17)23-9-15(13-41-23)25(38)16-10-24(42-14-16)22-12-18(29(33,34)35)2-4-20(22)27-37-6-8-40-27/h1-14H
InChIKeyMRVCYLBVYFIKCO-UHFFFAOYSA-N
XLogP9.72
TPSA69.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.56
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of bis[5-[2-(1,3-oxazol-2-yl)-5-(trifluoromethyl)phenyl]thiophen-3-yl]methanone?
The IUPAC name of bis[5-[2-(1,3-oxazol-2-yl)-5-(trifluoromethyl)phenyl]thiophen-3-yl]methanone (CID 174624987) is bis[5-[2-(1,3-oxazol-2-yl)-5-(trifluoromethyl)phenyl]thiophen-3-yl]methanone.
What is the SMILES notation for bis[5-[2-(1,3-oxazol-2-yl)-5-(trifluoromethyl)phenyl]thiophen-3-yl]methanone?
The canonical SMILES for bis[5-[2-(1,3-oxazol-2-yl)-5-(trifluoromethyl)phenyl]thiophen-3-yl]methanone is O=C(c1csc(-c2cc(C(F)(F)F)ccc2-c2ncco2)c1)c1csc(-c2cc(C(F)(F)F)ccc2-c2ncco2)c1.
What is the InChIKey of bis[5-[2-(1,3-oxazol-2-yl)-5-(trifluoromethyl)phenyl]thiophen-3-yl]methanone?
The InChIKey is MRVCYLBVYFIKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H14F6N2O3S2/c30-28(31,32)17-1-3-19(26-36-5-7-39-26)21(11-17)23-9-15(13-41-23)25(38)16-10-24(42-14-16)22-12-18(29(33,34)35)2-4-20(22)27-37-6-8-40-27/h1-14H.
What are the key properties of bis[5-[2-(1,3-oxazol-2-yl)-5-(trifluoromethyl)phenyl]thiophen-3-yl]methanone?
bis[5-[2-(1,3-oxazol-2-yl)-5-(trifluoromethyl)phenyl]thiophen-3-yl]methanone has a molecular weight of 616.56 g/mol, XLogP of 9.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[5-[2-(1,3-oxazol-2-yl)-5-(trifluoromethyl)phenyl]thiophen-3-yl]methanone is sourced from PubChem (CID 174624987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).