4-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole

C18H8BrF6N5S2 — CID 18709404

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole
SMILESFC(F)(F)c1cc(-c2csc(Sc3nnnn3-c3ccc(Br)cc3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H8BrF6N5S2/c19-12-1-3-13(4-2-12)30-15(27-28-29-30)32-16-26-14(8-31-16)9-5-10(17(20,21)22)7-11(6-9)18(23,24)25/h1-8H
InChIKeyUMOPOBHCTDMLLA-UHFFFAOYSA-N
MW552.32 g/mol
LogP6.74
Rot. Bonds4

About 4-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole

4-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole (PubChem CID 18709404) has the molecular formula C18H8BrF6N5S2 and a molecular weight of 552.32 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole
PubChem CID18709404
Molecular FormulaC18H8BrF6N5S2
Molecular Weight552.32 g/mol
Exact Mass550.93
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole
SMILESFC(F)(F)c1cc(-c2csc(Sc3nnnn3-c3ccc(Br)cc3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H8BrF6N5S2/c19-12-1-3-13(4-2-12)30-15(27-28-29-30)32-16-26-14(8-31-16)9-5-10(17(20,21)22)7-11(6-9)18(23,24)25/h1-8H
InChIKeyUMOPOBHCTDMLLA-UHFFFAOYSA-N
XLogP6.74
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.32
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole (CID 18709404) is 4-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole is FC(F)(F)c1cc(-c2csc(Sc3nnnn3-c3ccc(Br)cc3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole?
The InChIKey is UMOPOBHCTDMLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8BrF6N5S2/c19-12-1-3-13(4-2-12)30-15(27-28-29-30)32-16-26-14(8-31-16)9-5-10(17(20,21)22)7-11(6-9)18(23,24)25/h1-8H.
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole?
4-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole has a molecular weight of 552.32 g/mol, XLogP of 6.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole is sourced from PubChem (CID 18709404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).