6-[[5-chloro-2-(2,2-difluoroethylamino)-1,3-benzothiazol-6-yl]amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione

C23H17ClF5N9O2S — CID 177375214

About 6-[[5-chloro-2-(2,2-difluoroethylamino)-1,3-benzothiazol-6-yl]amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione

6-[[5-chloro-2-(2,2-difluoroethylamino)-1,3-benzothiazol-6-yl]amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione (PubChem CID 177375214) has the molecular formula C23H17ClF5N9O2S and a molecular weight of 613.96 g/mol. Its IUPAC name is 6-[[5-chloro-2-(2,2-difluoroethylamino)-1,3-benzothiazol-6-yl]amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione.

Molecular Properties

• Compound Name: 6-[[5-chloro-2-(2,2-difluoroethylamino)-1,3-benzothiazol-6-yl]amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione
• PubChem CID: 177375214
• Molecular Formula: C23H17ClF5N9O2S
• Molecular Weight: 613.96 g/mol
• Exact Mass: 613.08
• IUPAC Name: 6-[[5-chloro-2-(2,2-difluoroethylamino)-1,3-benzothiazol-6-yl]amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione
• SMILES: Cn1cnc(Cn2c(=O)nc(Nc3cc4sc(NCC(F)F)nc4cc3Cl)n(Cc3cc(F)c(F)c(F)c3)c2=O)n1
• InChI: InChI=1S/C23H17ClF5N9O2S/c1-36-9-31-18(35-36)8-38-22(39)34-20(37(23(38)40)7-10-2-12(25)19(29)13(26)3-10)32-14-5-16-15(4-11(14)24)33-21(41-16)30-6-17(27)28/h2-5,9,17H,6-8H2,1H3,(H,30,33)(H,32,34,39)
• InChIKey: ONUHFYYKTFGYTA-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 124.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.96
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[5-chloro-2-(2,2-difluoroethylamino)-1,3-benzothiazol-6-yl]amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione?

The IUPAC name of 6-[[5-chloro-2-(2,2-difluoroethylamino)-1,3-benzothiazol-6-yl]amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione (CID 177375214) is 6-[[5-chloro-2-(2,2-difluoroethylamino)-1,3-benzothiazol-6-yl]amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione.

What is the SMILES notation for 6-[[5-chloro-2-(2,2-difluoroethylamino)-1,3-benzothiazol-6-yl]amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione?

The canonical SMILES for 6-[[5-chloro-2-(2,2-difluoroethylamino)-1,3-benzothiazol-6-yl]amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione is Cn1cnc(Cn2c(=O)nc(Nc3cc4sc(NCC(F)F)nc4cc3Cl)n(Cc3cc(F)c(F)c(F)c3)c2=O)n1.

What is the InChIKey of 6-[[5-chloro-2-(2,2-difluoroethylamino)-1,3-benzothiazol-6-yl]amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione?

The InChIKey is ONUHFYYKTFGYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF5N9O2S/c1-36-9-31-18(35-36)8-38-22(39)34-20(37(23(38)40)7-10-2-12(25)19(29)13(26)3-10)32-14-5-16-15(4-11(14)24)33-21(41-16)30-6-17(27)28/h2-5,9,17H,6-8H2,1H3,(H,30,33)(H,32,34,39).

What are the key properties of 6-[[5-chloro-2-(2,2-difluoroethylamino)-1,3-benzothiazol-6-yl]amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione?

6-[[5-chloro-2-(2,2-difluoroethylamino)-1,3-benzothiazol-6-yl]amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione has a molecular weight of 613.96 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-chloro-2-(2,2-difluoroethylamino)-1,3-benzothiazol-6-yl]amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 177375214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).