tert-butyl N-[1-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]cyclopropyl]carbamate

C28H26ClF3N4O4S — CID 90307757

About tert-butyl N-[1-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]cyclopropyl]carbamate

tert-butyl N-[1-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]cyclopropyl]carbamate (PubChem CID 90307757) has the molecular formula C28H26ClF3N4O4S and a molecular weight of 607.05 g/mol. Its IUPAC name is tert-butyl N-[1-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]cyclopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]cyclopropyl]carbamate
• PubChem CID: 90307757
• Molecular Formula: C28H26ClF3N4O4S
• Molecular Weight: 607.05 g/mol
• Exact Mass: 606.13
• IUPAC Name: tert-butyl N-[1-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]cyclopropyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1(CN2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)CC1
• InChI: InChI=1S/C28H26ClF3N4O4S/c1-26(2,3)40-24(38)34-27(8-9-27)15-35-23(37)22(41-25(35)39)11-16-4-7-21-18(10-16)13-33-36(21)14-17-5-6-19(29)12-20(17)28(30,31)32/h4-7,10-13H,8-9,14-15H2,1-3H3,(H,34,38)/b22-11-
• InChIKey: RVHZABDEXSLSCC-JJFYIABZSA-N
• XLogP: 6.85
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.05
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]cyclopropyl]carbamate?

The IUPAC name of tert-butyl N-[1-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]cyclopropyl]carbamate (CID 90307757) is tert-butyl N-[1-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]cyclopropyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]cyclopropyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]cyclopropyl]carbamate is CC(C)(C)OC(=O)NC1(CN2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)CC1.

What is the InChIKey of tert-butyl N-[1-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]cyclopropyl]carbamate?

The InChIKey is RVHZABDEXSLSCC-JJFYIABZSA-N. The full InChI is InChI=1S/C28H26ClF3N4O4S/c1-26(2,3)40-24(38)34-27(8-9-27)15-35-23(37)22(41-25(35)39)11-16-4-7-21-18(10-16)13-33-36(21)14-17-5-6-19(29)12-20(17)28(30,31)32/h4-7,10-13H,8-9,14-15H2,1-3H3,(H,34,38)/b22-11-.

What are the key properties of tert-butyl N-[1-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]cyclopropyl]carbamate?

tert-butyl N-[1-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]cyclopropyl]carbamate has a molecular weight of 607.05 g/mol, XLogP of 6.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]cyclopropyl]carbamate is sourced from PubChem (CID 90307757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).