5-[1-(benzotriazol-5-ylidene)-2-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]-4-hydroxy-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazol-2-one

C20H12ClF3N8O2S — CID 137130017

About 5-[1-(benzotriazol-5-ylidene)-2-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]-4-hydroxy-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazol-2-one

5-[1-(benzotriazol-5-ylidene)-2-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]-4-hydroxy-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazol-2-one (PubChem CID 137130017) has the molecular formula C20H12ClF3N8O2S and a molecular weight of 520.88 g/mol. Its IUPAC name is 5-[1-(benzotriazol-5-ylidene)-2-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]-4-hydroxy-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazol-2-one.

Molecular Properties

• Compound Name: 5-[1-(benzotriazol-5-ylidene)-2-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]-4-hydroxy-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazol-2-one
• PubChem CID: 137130017
• Molecular Formula: C20H12ClF3N8O2S
• Molecular Weight: 520.88 g/mol
• Exact Mass: 520.04
• IUPAC Name: 5-[1-(benzotriazol-5-ylidene)-2-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]-4-hydroxy-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazol-2-one
• SMILES: O=c1sc(C(Cc2ccc(Cl)cc2C(F)(F)F)=c2ccc3c(c2)N=NN=3)c(O)n1Cc1nn[nH]n1
• InChI: InChI=1S/C20H12ClF3N8O2S/c21-11-3-1-10(13(7-11)20(22,23)24)5-12(9-2-4-14-15(6-9)26-29-25-14)17-18(33)32(19(34)35-17)8-16-27-30-31-28-16/h1-4,6-7,33H,5,8H2,(H,27,28,30,31)
• InChIKey: WUPITQLYUNOXKC-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 133.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.88
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzotriazol-5-ylidene)-2-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]-4-hydroxy-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazol-2-one?

The IUPAC name of 5-[1-(benzotriazol-5-ylidene)-2-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]-4-hydroxy-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazol-2-one (CID 137130017) is 5-[1-(benzotriazol-5-ylidene)-2-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]-4-hydroxy-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazol-2-one.

What is the SMILES notation for 5-[1-(benzotriazol-5-ylidene)-2-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]-4-hydroxy-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazol-2-one?

The canonical SMILES for 5-[1-(benzotriazol-5-ylidene)-2-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]-4-hydroxy-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazol-2-one is O=c1sc(C(Cc2ccc(Cl)cc2C(F)(F)F)=c2ccc3c(c2)N=NN=3)c(O)n1Cc1nn[nH]n1.

What is the InChIKey of 5-[1-(benzotriazol-5-ylidene)-2-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]-4-hydroxy-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazol-2-one?

The InChIKey is WUPITQLYUNOXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3N8O2S/c21-11-3-1-10(13(7-11)20(22,23)24)5-12(9-2-4-14-15(6-9)26-29-25-14)17-18(33)32(19(34)35-17)8-16-27-30-31-28-16/h1-4,6-7,33H,5,8H2,(H,27,28,30,31).

What are the key properties of 5-[1-(benzotriazol-5-ylidene)-2-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]-4-hydroxy-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazol-2-one?

5-[1-(benzotriazol-5-ylidene)-2-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]-4-hydroxy-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazol-2-one has a molecular weight of 520.88 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(benzotriazol-5-ylidene)-2-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]-4-hydroxy-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazol-2-one is sourced from PubChem (CID 137130017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).