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

C24H13F6N5OS2 — CID 18707918

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-phenoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole
SMILESFC(F)(F)c1cc(-c2csc(Sc3nnnn3-c3ccc(Oc4ccccc4)cc3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H13F6N5OS2/c25-23(26,27)15-10-14(11-16(12-15)24(28,29)30)20-13-37-22(31-20)38-21-32-33-34-35(21)17-6-8-19(9-7-17)36-18-4-2-1-3-5-18/h1-13H
InChIKeyQHFNRZRYKATZNK-UHFFFAOYSA-N
MW565.52 g/mol
LogP7.77
Rot. Bonds6

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

4-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-phenoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole (PubChem CID 18707918) has the molecular formula C24H13F6N5OS2 and a molecular weight of 565.52 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-phenoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-phenoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole
PubChem CID18707918
Molecular FormulaC24H13F6N5OS2
Molecular Weight565.52 g/mol
Exact Mass565.05
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-phenoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole
SMILESFC(F)(F)c1cc(-c2csc(Sc3nnnn3-c3ccc(Oc4ccccc4)cc3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H13F6N5OS2/c25-23(26,27)15-10-14(11-16(12-15)24(28,29)30)20-13-37-22(31-20)38-21-32-33-34-35(21)17-6-8-19(9-7-17)36-18-4-2-1-3-5-18/h1-13H
InChIKeyQHFNRZRYKATZNK-UHFFFAOYSA-N
XLogP7.77
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.52
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-phenoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-phenoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole (CID 18707918) is 4-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-phenoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-phenoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-phenoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole is FC(F)(F)c1cc(-c2csc(Sc3nnnn3-c3ccc(Oc4ccccc4)cc3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-phenoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole?
The InChIKey is QHFNRZRYKATZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13F6N5OS2/c25-23(26,27)15-10-14(11-16(12-15)24(28,29)30)20-13-37-22(31-20)38-21-32-33-34-35(21)17-6-8-19(9-7-17)36-18-4-2-1-3-5-18/h1-13H.
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-phenoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole?
4-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-phenoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole has a molecular weight of 565.52 g/mol, XLogP of 7.77, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-phenoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole is sourced from PubChem (CID 18707918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).