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

C30H30ClF3N4O4S — CID 137100628

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

tert-butyl 4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]azepane-1-carboxylate (PubChem CID 137100628) has the molecular formula C30H30ClF3N4O4S and a molecular weight of 635.11 g/mol. Its IUPAC name is tert-butyl 4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]azepane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]azepane-1-carboxylate
• PubChem CID: 137100628
• Molecular Formula: C30H30ClF3N4O4S
• Molecular Weight: 635.11 g/mol
• Exact Mass: 634.16
• IUPAC Name: tert-butyl 4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]azepane-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC(n2c(O)c(C(Cc3ccc(Cl)cc3C(F)(F)F)=c3ccc4c(c3)C=NN=4)sc2=O)CC1
• InChI: InChI=1S/C30H30ClF3N4O4S/c1-29(2,3)42-27(40)37-11-4-5-21(10-12-37)38-26(39)25(43-28(38)41)22(17-7-9-24-19(13-17)16-35-36-24)14-18-6-8-20(31)15-23(18)30(32,33)34/h6-9,13,15-16,21,39H,4-5,10-12,14H2,1-3H3
• InChIKey: DRDSBUBXYBNCHG-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 96.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.11
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]azepane-1-carboxylate (CID 137100628) is tert-butyl 4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]azepane-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(n2c(O)c(C(Cc3ccc(Cl)cc3C(F)(F)F)=c3ccc4c(c3)C=NN=4)sc2=O)CC1.

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

The InChIKey is DRDSBUBXYBNCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF3N4O4S/c1-29(2,3)42-27(40)37-11-4-5-21(10-12-37)38-26(39)25(43-28(38)41)22(17-7-9-24-19(13-17)16-35-36-24)14-18-6-8-20(31)15-23(18)30(32,33)34/h6-9,13,15-16,21,39H,4-5,10-12,14H2,1-3H3.

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

tert-butyl 4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]azepane-1-carboxylate has a molecular weight of 635.11 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]azepane-1-carboxylate is sourced from PubChem (CID 137100628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).