1-bromoethenyl 2-[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]ethanimidothioate

C22H16BrClF3N7O2S — CID 170676995

IUPAC1-bromoethenyl 2-[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]ethanimidothioate
SMILES[H]/N=C(/Cn1c(=O)nc(Nc2cc3cn(C)nc3cc2Cl)n(Cc2cc(F)c(F)cc2F)c1=O)SC(=C)Br
InChIInChI=1S/C22H16BrClF3N7O2S/c1-10(23)37-19(28)9-34-21(35)30-20(29-18-4-12-7-32(2)31-17(12)5-13(18)24)33(22(34)36)8-11-3-15(26)16(27)6-14(11)25/h3-7,28H,1,8-9H2,2H3,(H,29,30,35)/b28-19-
InChIKeyPGVFKTLFFSBFFG-USHMODERSA-N
MW614.84 g/mol
LogP4.73
Rot. Bonds7

About 1-bromoethenyl 2-[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]ethanimidothioate

1-bromoethenyl 2-[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]ethanimidothioate (PubChem CID 170676995) has the molecular formula C22H16BrClF3N7O2S and a molecular weight of 614.84 g/mol. Its IUPAC name is 1-bromoethenyl 2-[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]ethanimidothioate.

Molecular Properties

Compound Name1-bromoethenyl 2-[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]ethanimidothioate
PubChem CID170676995
Molecular FormulaC22H16BrClF3N7O2S
Molecular Weight614.84 g/mol
Exact Mass612.99
IUPAC Name1-bromoethenyl 2-[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]ethanimidothioate
SMILES[H]/N=C(/Cn1c(=O)nc(Nc2cc3cn(C)nc3cc2Cl)n(Cc2cc(F)c(F)cc2F)c1=O)SC(=C)Br
InChIInChI=1S/C22H16BrClF3N7O2S/c1-10(23)37-19(28)9-34-21(35)30-20(29-18-4-12-7-32(2)31-17(12)5-13(18)24)33(22(34)36)8-11-3-15(26)16(27)6-14(11)25/h3-7,28H,1,8-9H2,2H3,(H,29,30,35)/b28-19-
InChIKeyPGVFKTLFFSBFFG-USHMODERSA-N
XLogP4.73
TPSA110.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.84
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromoethenyl 2-[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]ethanimidothioate?
The IUPAC name of 1-bromoethenyl 2-[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]ethanimidothioate (CID 170676995) is 1-bromoethenyl 2-[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]ethanimidothioate.
What is the SMILES notation for 1-bromoethenyl 2-[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]ethanimidothioate?
The canonical SMILES for 1-bromoethenyl 2-[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]ethanimidothioate is [H]/N=C(/Cn1c(=O)nc(Nc2cc3cn(C)nc3cc2Cl)n(Cc2cc(F)c(F)cc2F)c1=O)SC(=C)Br.
What is the InChIKey of 1-bromoethenyl 2-[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]ethanimidothioate?
The InChIKey is PGVFKTLFFSBFFG-USHMODERSA-N. The full InChI is InChI=1S/C22H16BrClF3N7O2S/c1-10(23)37-19(28)9-34-21(35)30-20(29-18-4-12-7-32(2)31-17(12)5-13(18)24)33(22(34)36)8-11-3-15(26)16(27)6-14(11)25/h3-7,28H,1,8-9H2,2H3,(H,29,30,35)/b28-19-.
What are the key properties of 1-bromoethenyl 2-[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]ethanimidothioate?
1-bromoethenyl 2-[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]ethanimidothioate has a molecular weight of 614.84 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromoethenyl 2-[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]ethanimidothioate is sourced from PubChem (CID 170676995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).