2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-3,3,3-trifluoropropanoic acid

C10H6Cl2F3N3O2S — CID 103252566

IUPAC2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-3,3,3-trifluoropropanoic acid
SMILESO=C(O)C(CNc1c(Cl)cc(Cl)c2c1N=S=N2)C(F)(F)F
InChIInChI=1S/C10H6Cl2F3N3O2S/c11-4-1-5(12)7-8(18-21-17-7)6(4)16-2-3(9(19)20)10(13,14)15/h1,3,16H,2H2,(H,19,20)
InChIKeyKEKLWEWQEVNPMV-UHFFFAOYSA-N
MW360.14 g/mol
LogP4.39
Rot. Bonds4

About 2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-3,3,3-trifluoropropanoic acid

2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 103252566) has the molecular formula C10H6Cl2F3N3O2S and a molecular weight of 360.14 g/mol. Its IUPAC name is 2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-3,3,3-trifluoropropanoic acid
PubChem CID103252566
Molecular FormulaC10H6Cl2F3N3O2S
Molecular Weight360.14 g/mol
Exact Mass358.95
IUPAC Name2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-3,3,3-trifluoropropanoic acid
SMILESO=C(O)C(CNc1c(Cl)cc(Cl)c2c1N=S=N2)C(F)(F)F
InChIInChI=1S/C10H6Cl2F3N3O2S/c11-4-1-5(12)7-8(18-21-17-7)6(4)16-2-3(9(19)20)10(13,14)15/h1,3,16H,2H2,(H,19,20)
InChIKeyKEKLWEWQEVNPMV-UHFFFAOYSA-N
XLogP4.39
TPSA74.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.14
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-3,3,3-trifluoropropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-3,3,3-trifluoropropanoic acid (CID 103252566) is 2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-3,3,3-trifluoropropanoic acid is O=C(O)C(CNc1c(Cl)cc(Cl)c2c1N=S=N2)C(F)(F)F.
What is the InChIKey of 2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is KEKLWEWQEVNPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2F3N3O2S/c11-4-1-5(12)7-8(18-21-17-7)6(4)16-2-3(9(19)20)10(13,14)15/h1,3,16H,2H2,(H,19,20).
What are the key properties of 2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-3,3,3-trifluoropropanoic acid?
2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 360.14 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 103252566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).