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

C19H11F6N5OS2 — CID 18707946

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole
SMILESCOc1ccc(-n2nnnc2Sc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)cc1
InChIInChI=1S/C19H11F6N5OS2/c1-31-14-4-2-13(3-5-14)30-16(27-28-29-30)33-17-26-15(9-32-17)10-6-11(18(20,21)22)8-12(7-10)19(23,24)25/h2-9H,1H3
InChIKeyQXQTZZDQBPVSPY-UHFFFAOYSA-N
MW503.45 g/mol
LogP5.98
Rot. Bonds5

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

4-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole (PubChem CID 18707946) has the molecular formula C19H11F6N5OS2 and a molecular weight of 503.45 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole
PubChem CID18707946
Molecular FormulaC19H11F6N5OS2
Molecular Weight503.45 g/mol
Exact Mass503.03
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole
SMILESCOc1ccc(-n2nnnc2Sc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)cc1
InChIInChI=1S/C19H11F6N5OS2/c1-31-14-4-2-13(3-5-14)30-16(27-28-29-30)33-17-26-15(9-32-17)10-6-11(18(20,21)22)8-12(7-10)19(23,24)25/h2-9H,1H3
InChIKeyQXQTZZDQBPVSPY-UHFFFAOYSA-N
XLogP5.98
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.45
LogP ≤ 55.98
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-methoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole (CID 18707946) is 4-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole is COc1ccc(-n2nnnc2Sc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)cc1.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole?
The InChIKey is QXQTZZDQBPVSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F6N5OS2/c1-31-14-4-2-13(3-5-14)30-16(27-28-29-30)33-17-26-15(9-32-17)10-6-11(18(20,21)22)8-12(7-10)19(23,24)25/h2-9H,1H3.
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole?
4-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole has a molecular weight of 503.45 g/mol, XLogP of 5.98, 5 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-methoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole is sourced from PubChem (CID 18707946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).