5-(3,5-dichlorophenyl)-3-[3-methyl-4-[2-(thietan-3-yl)acetyl]phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one

C22H18Cl2F3NO3S — CID 58498013

IUPAC5-(3,5-dichlorophenyl)-3-[3-methyl-4-[2-(thietan-3-yl)acetyl]phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one
SMILESCc1cc(N2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)OC2=O)ccc1C(=O)CC1CSC1
InChIInChI=1S/C22H18Cl2F3NO3S/c1-12-4-17(2-3-18(12)19(29)5-13-9-32-10-13)28-11-21(22(25,26)27,31-20(28)30)14-6-15(23)8-16(24)7-14/h2-4,6-8,13H,5,9-11H2,1H3
InChIKeyKTNMQFTZHHMTDH-UHFFFAOYSA-N
MW504.36 g/mol
LogP6.65
Rot. Bonds5

About 5-(3,5-dichlorophenyl)-3-[3-methyl-4-[2-(thietan-3-yl)acetyl]phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one

5-(3,5-dichlorophenyl)-3-[3-methyl-4-[2-(thietan-3-yl)acetyl]phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one (PubChem CID 58498013) has the molecular formula C22H18Cl2F3NO3S and a molecular weight of 504.36 g/mol. Its IUPAC name is 5-(3,5-dichlorophenyl)-3-[3-methyl-4-[2-(thietan-3-yl)acetyl]phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-(3,5-dichlorophenyl)-3-[3-methyl-4-[2-(thietan-3-yl)acetyl]phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one
PubChem CID58498013
Molecular FormulaC22H18Cl2F3NO3S
Molecular Weight504.36 g/mol
Exact Mass503.03
IUPAC Name5-(3,5-dichlorophenyl)-3-[3-methyl-4-[2-(thietan-3-yl)acetyl]phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one
SMILESCc1cc(N2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)OC2=O)ccc1C(=O)CC1CSC1
InChIInChI=1S/C22H18Cl2F3NO3S/c1-12-4-17(2-3-18(12)19(29)5-13-9-32-10-13)28-11-21(22(25,26)27,31-20(28)30)14-6-15(23)8-16(24)7-14/h2-4,6-8,13H,5,9-11H2,1H3
InChIKeyKTNMQFTZHHMTDH-UHFFFAOYSA-N
XLogP6.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.36
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichlorophenyl)-3-[3-methyl-4-[2-(thietan-3-yl)acetyl]phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one?
The IUPAC name of 5-(3,5-dichlorophenyl)-3-[3-methyl-4-[2-(thietan-3-yl)acetyl]phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one (CID 58498013) is 5-(3,5-dichlorophenyl)-3-[3-methyl-4-[2-(thietan-3-yl)acetyl]phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-(3,5-dichlorophenyl)-3-[3-methyl-4-[2-(thietan-3-yl)acetyl]phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for 5-(3,5-dichlorophenyl)-3-[3-methyl-4-[2-(thietan-3-yl)acetyl]phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one is Cc1cc(N2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)OC2=O)ccc1C(=O)CC1CSC1.
What is the InChIKey of 5-(3,5-dichlorophenyl)-3-[3-methyl-4-[2-(thietan-3-yl)acetyl]phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one?
The InChIKey is KTNMQFTZHHMTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F3NO3S/c1-12-4-17(2-3-18(12)19(29)5-13-9-32-10-13)28-11-21(22(25,26)27,31-20(28)30)14-6-15(23)8-16(24)7-14/h2-4,6-8,13H,5,9-11H2,1H3.
What are the key properties of 5-(3,5-dichlorophenyl)-3-[3-methyl-4-[2-(thietan-3-yl)acetyl]phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one?
5-(3,5-dichlorophenyl)-3-[3-methyl-4-[2-(thietan-3-yl)acetyl]phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one has a molecular weight of 504.36 g/mol, XLogP of 6.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dichlorophenyl)-3-[3-methyl-4-[2-(thietan-3-yl)acetyl]phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 58498013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).