methyl 3-[[1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]azetidine-3-carbonyl]amino]propanoate

C28H23F6N5O4S — CID 137035478

About methyl 3-[[1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]azetidine-3-carbonyl]amino]propanoate

methyl 3-[[1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]azetidine-3-carbonyl]amino]propanoate (PubChem CID 137035478) has the molecular formula C28H23F6N5O4S and a molecular weight of 639.58 g/mol. Its IUPAC name is methyl 3-[[1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]azetidine-3-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]azetidine-3-carbonyl]amino]propanoate
• PubChem CID: 137035478
• Molecular Formula: C28H23F6N5O4S
• Molecular Weight: 639.58 g/mol
• Exact Mass: 639.14
• IUPAC Name: methyl 3-[[1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]azetidine-3-carbonyl]amino]propanoate
• SMILES: COC(=O)CCNC(=O)C1CN(c2nc(O)c(C(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)=c3ccc4c(c3)C=NN=4)s2)C1
• InChI: InChI=1S/C28H23F6N5O4S/c1-43-22(40)6-7-35-24(41)17-12-39(13-17)26-37-25(42)23(44-26)19(14-3-5-21-16(8-14)11-36-38-21)9-15-2-4-18(27(29,30)31)10-20(15)28(32,33)34/h2-5,8,10-11,17,42H,6-7,9,12-13H2,1H3,(H,35,41)
• InChIKey: RXVNLRVJIBVMOF-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 116.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.58
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]azetidine-3-carbonyl]amino]propanoate?

The IUPAC name of methyl 3-[[1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]azetidine-3-carbonyl]amino]propanoate (CID 137035478) is methyl 3-[[1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]azetidine-3-carbonyl]amino]propanoate.

What is the SMILES notation for methyl 3-[[1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]azetidine-3-carbonyl]amino]propanoate?

The canonical SMILES for methyl 3-[[1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]azetidine-3-carbonyl]amino]propanoate is COC(=O)CCNC(=O)C1CN(c2nc(O)c(C(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)=c3ccc4c(c3)C=NN=4)s2)C1.

What is the InChIKey of methyl 3-[[1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]azetidine-3-carbonyl]amino]propanoate?

The InChIKey is RXVNLRVJIBVMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F6N5O4S/c1-43-22(40)6-7-35-24(41)17-12-39(13-17)26-37-25(42)23(44-26)19(14-3-5-21-16(8-14)11-36-38-21)9-15-2-4-18(27(29,30)31)10-20(15)28(32,33)34/h2-5,8,10-11,17,42H,6-7,9,12-13H2,1H3,(H,35,41).

What are the key properties of methyl 3-[[1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]azetidine-3-carbonyl]amino]propanoate?

methyl 3-[[1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]azetidine-3-carbonyl]amino]propanoate has a molecular weight of 639.58 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]azetidine-3-carbonyl]amino]propanoate is sourced from PubChem (CID 137035478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).