N-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-1,3,4-oxadiazol-2-yl]-(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]-4-(trifluoromethyl)benzamide

C28H17F4N5O4S2 — CID 72945014

About N-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-1,3,4-oxadiazol-2-yl]-(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]-4-(trifluoromethyl)benzamide

N-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-1,3,4-oxadiazol-2-yl]-(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]-4-(trifluoromethyl)benzamide (PubChem CID 72945014) has the molecular formula C28H17F4N5O4S2 and a molecular weight of 627.60 g/mol. Its IUPAC name is N-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-1,3,4-oxadiazol-2-yl]-(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-1,3,4-oxadiazol-2-yl]-(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]-4-(trifluoromethyl)benzamide
• PubChem CID: 72945014
• Molecular Formula: C28H17F4N5O4S2
• Molecular Weight: 627.60 g/mol
• Exact Mass: 627.07
• IUPAC Name: N-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-1,3,4-oxadiazol-2-yl]-(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]-4-(trifluoromethyl)benzamide
• SMILES: O=C1NC(=O)C(Cc2nnc(C(NC(=O)c3ccc(C(F)(F)F)cc3)c3nc4c(F)cc(-c5ccccc5)cc4s3)o2)S1
• InChI: InChI=1S/C28H17F4N5O4S2/c29-17-10-15(13-4-2-1-3-5-13)11-18-21(17)34-26(42-18)22(33-23(38)14-6-8-16(9-7-14)28(30,31)32)25-37-36-20(41-25)12-19-24(39)35-27(40)43-19/h1-11,19,22H,12H2,(H,33,38)(H,35,39,40)
• InChIKey: VQEZCWFFNWZZTN-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 127.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.60
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-1,3,4-oxadiazol-2-yl]-(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]-4-(trifluoromethyl)benzamide?

The IUPAC name of N-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-1,3,4-oxadiazol-2-yl]-(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]-4-(trifluoromethyl)benzamide (CID 72945014) is N-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-1,3,4-oxadiazol-2-yl]-(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-1,3,4-oxadiazol-2-yl]-(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-1,3,4-oxadiazol-2-yl]-(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]-4-(trifluoromethyl)benzamide is O=C1NC(=O)C(Cc2nnc(C(NC(=O)c3ccc(C(F)(F)F)cc3)c3nc4c(F)cc(-c5ccccc5)cc4s3)o2)S1.

What is the InChIKey of N-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-1,3,4-oxadiazol-2-yl]-(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]-4-(trifluoromethyl)benzamide?

The InChIKey is VQEZCWFFNWZZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17F4N5O4S2/c29-17-10-15(13-4-2-1-3-5-13)11-18-21(17)34-26(42-18)22(33-23(38)14-6-8-16(9-7-14)28(30,31)32)25-37-36-20(41-25)12-19-24(39)35-27(40)43-19/h1-11,19,22H,12H2,(H,33,38)(H,35,39,40).

What are the key properties of N-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-1,3,4-oxadiazol-2-yl]-(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]-4-(trifluoromethyl)benzamide?

N-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-1,3,4-oxadiazol-2-yl]-(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]-4-(trifluoromethyl)benzamide has a molecular weight of 627.60 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-1,3,4-oxadiazol-2-yl]-(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 72945014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).