tert-butyl N-[3-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-1,1,1-trifluoropropan-2-yl]carbamate

C27H23ClF6N4O4S — CID 137035636

About tert-butyl N-[3-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-1,1,1-trifluoropropan-2-yl]carbamate

tert-butyl N-[3-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-1,1,1-trifluoropropan-2-yl]carbamate (PubChem CID 137035636) has the molecular formula C27H23ClF6N4O4S and a molecular weight of 649.01 g/mol. Its IUPAC name is tert-butyl N-[3-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-1,1,1-trifluoropropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-1,1,1-trifluoropropan-2-yl]carbamate
• PubChem CID: 137035636
• Molecular Formula: C27H23ClF6N4O4S
• Molecular Weight: 649.01 g/mol
• Exact Mass: 648.10
• IUPAC Name: tert-butyl N-[3-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-1,1,1-trifluoropropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(Cn1c(O)c(C(Cc2ccc(Cl)cc2C(F)(F)F)=c2ccc3c(c2)C=NN=3)sc1=O)C(F)(F)F
• InChI: InChI=1S/C27H23ClF6N4O4S/c1-25(2,3)42-23(40)36-20(27(32,33)34)12-38-22(39)21(43-24(38)41)17(13-5-7-19-15(8-13)11-35-37-19)9-14-4-6-16(28)10-18(14)26(29,30)31/h4-8,10-11,20,39H,9,12H2,1-3H3,(H,36,40)
• InChIKey: NLRVHVSKLIZWND-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 105.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.01
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-1,1,1-trifluoropropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-1,1,1-trifluoropropan-2-yl]carbamate (CID 137035636) is tert-butyl N-[3-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-1,1,1-trifluoropropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-1,1,1-trifluoropropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-1,1,1-trifluoropropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cn1c(O)c(C(Cc2ccc(Cl)cc2C(F)(F)F)=c2ccc3c(c2)C=NN=3)sc1=O)C(F)(F)F.

What is the InChIKey of tert-butyl N-[3-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-1,1,1-trifluoropropan-2-yl]carbamate?

The InChIKey is NLRVHVSKLIZWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF6N4O4S/c1-25(2,3)42-23(40)36-20(27(32,33)34)12-38-22(39)21(43-24(38)41)17(13-5-7-19-15(8-13)11-35-37-19)9-14-4-6-16(28)10-18(14)26(29,30)31/h4-8,10-11,20,39H,9,12H2,1-3H3,(H,36,40).

What are the key properties of tert-butyl N-[3-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-1,1,1-trifluoropropan-2-yl]carbamate?

tert-butyl N-[3-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-1,1,1-trifluoropropan-2-yl]carbamate has a molecular weight of 649.01 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-1,1,1-trifluoropropan-2-yl]carbamate is sourced from PubChem (CID 137035636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).