5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2-difluoroethyl)-4,6-dihydrothieno[2,3-c]pyrrole-2-carbothioamide

C19H13Cl2F6N3OS2 — CID 167507885

IUPAC5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2-difluoroethyl)-4,6-dihydrothieno[2,3-c]pyrrole-2-carbothioamide
SMILESFc1c(Cl)cc(C2(C(F)(F)F)CC(N3Cc4cc(C(=S)NCC(F)F)sc4C3)=NO2)cc1Cl
InChIInChI=1S/C19H13Cl2F6N3OS2/c20-10-2-9(3-11(21)16(10)24)18(19(25,26)27)4-15(29-31-18)30-6-8-1-12(33-13(8)7-30)17(32)28-5-14(22)23/h1-3,14H,4-7H2,(H,28,32)
InChIKeyXTFVAWKMHGPEFV-UHFFFAOYSA-N
MW548.36 g/mol
LogP6.23
Rot. Bonds4

About 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2-difluoroethyl)-4,6-dihydrothieno[2,3-c]pyrrole-2-carbothioamide

5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2-difluoroethyl)-4,6-dihydrothieno[2,3-c]pyrrole-2-carbothioamide (PubChem CID 167507885) has the molecular formula C19H13Cl2F6N3OS2 and a molecular weight of 548.36 g/mol. Its IUPAC name is 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2-difluoroethyl)-4,6-dihydrothieno[2,3-c]pyrrole-2-carbothioamide.

Molecular Properties

Compound Name5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2-difluoroethyl)-4,6-dihydrothieno[2,3-c]pyrrole-2-carbothioamide
PubChem CID167507885
Molecular FormulaC19H13Cl2F6N3OS2
Molecular Weight548.36 g/mol
Exact Mass546.98
IUPAC Name5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2-difluoroethyl)-4,6-dihydrothieno[2,3-c]pyrrole-2-carbothioamide
SMILESFc1c(Cl)cc(C2(C(F)(F)F)CC(N3Cc4cc(C(=S)NCC(F)F)sc4C3)=NO2)cc1Cl
InChIInChI=1S/C19H13Cl2F6N3OS2/c20-10-2-9(3-11(21)16(10)24)18(19(25,26)27)4-15(29-31-18)30-6-8-1-12(33-13(8)7-30)17(32)28-5-14(22)23/h1-3,14H,4-7H2,(H,28,32)
InChIKeyXTFVAWKMHGPEFV-UHFFFAOYSA-N
XLogP6.23
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.36
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2-difluoroethyl)-4,6-dihydrothieno[2,3-c]pyrrole-2-carbothioamide?
The IUPAC name of 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2-difluoroethyl)-4,6-dihydrothieno[2,3-c]pyrrole-2-carbothioamide (CID 167507885) is 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2-difluoroethyl)-4,6-dihydrothieno[2,3-c]pyrrole-2-carbothioamide.
What is the SMILES notation for 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2-difluoroethyl)-4,6-dihydrothieno[2,3-c]pyrrole-2-carbothioamide?
The canonical SMILES for 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2-difluoroethyl)-4,6-dihydrothieno[2,3-c]pyrrole-2-carbothioamide is Fc1c(Cl)cc(C2(C(F)(F)F)CC(N3Cc4cc(C(=S)NCC(F)F)sc4C3)=NO2)cc1Cl.
What is the InChIKey of 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2-difluoroethyl)-4,6-dihydrothieno[2,3-c]pyrrole-2-carbothioamide?
The InChIKey is XTFVAWKMHGPEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2F6N3OS2/c20-10-2-9(3-11(21)16(10)24)18(19(25,26)27)4-15(29-31-18)30-6-8-1-12(33-13(8)7-30)17(32)28-5-14(22)23/h1-3,14H,4-7H2,(H,28,32).
What are the key properties of 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2-difluoroethyl)-4,6-dihydrothieno[2,3-c]pyrrole-2-carbothioamide?
5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2-difluoroethyl)-4,6-dihydrothieno[2,3-c]pyrrole-2-carbothioamide has a molecular weight of 548.36 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2-difluoroethyl)-4,6-dihydrothieno[2,3-c]pyrrole-2-carbothioamide is sourced from PubChem (CID 167507885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).