[(4R)-2-[7-(1-aminoethylideneamino)-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-1-yl] 2,2,2-trifluoroacetate

C27H29F3N4O5S — CID 69001918

IUPAC[(4R)-2-[7-(1-aminoethylideneamino)-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-1-yl] 2,2,2-trifluoroacetate
SMILESC/C(N)=N\c1ccc2c(c1)S(O)(O)N=C(C1=C(OC(=O)C(F)(F)F)c3ccccc3[C@@](C)(CCC(C)C)C1=O)N2
InChIInChI=1S/C27H29F3N4O5S/c1-14(2)11-12-26(4)18-8-6-5-7-17(18)22(39-25(36)27(28,29)30)21(23(26)35)24-33-19-10-9-16(32-15(3)31)13-20(19)40(37,38)34-24/h5-10,13-14,37-38H,11-12H2,1-4H3,(H2,31,32)(H,33,34)/t26-/m1/s1
InChIKeyCDMKFVHXGOCSOP-AREMUKBSSA-N
MW578.61 g/mol
LogP6.34
Rot. Bonds6

About [(4R)-2-[7-(1-aminoethylideneamino)-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-1-yl] 2,2,2-trifluoroacetate

[(4R)-2-[7-(1-aminoethylideneamino)-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-1-yl] 2,2,2-trifluoroacetate (PubChem CID 69001918) has the molecular formula C27H29F3N4O5S and a molecular weight of 578.61 g/mol. Its IUPAC name is [(4R)-2-[7-(1-aminoethylideneamino)-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(4R)-2-[7-(1-aminoethylideneamino)-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-1-yl] 2,2,2-trifluoroacetate
PubChem CID69001918
Molecular FormulaC27H29F3N4O5S
Molecular Weight578.61 g/mol
Exact Mass578.18
IUPAC Name[(4R)-2-[7-(1-aminoethylideneamino)-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-1-yl] 2,2,2-trifluoroacetate
SMILESC/C(N)=N\c1ccc2c(c1)S(O)(O)N=C(C1=C(OC(=O)C(F)(F)F)c3ccccc3[C@@](C)(CCC(C)C)C1=O)N2
InChIInChI=1S/C27H29F3N4O5S/c1-14(2)11-12-26(4)18-8-6-5-7-17(18)22(39-25(36)27(28,29)30)21(23(26)35)24-33-19-10-9-16(32-15(3)31)13-20(19)40(37,38)34-24/h5-10,13-14,37-38H,11-12H2,1-4H3,(H2,31,32)(H,33,34)/t26-/m1/s1
InChIKeyCDMKFVHXGOCSOP-AREMUKBSSA-N
XLogP6.34
TPSA146.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.61
LogP ≤ 56.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 [(4R)-2-[7-(1-aminoethylideneamino)-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(4R)-2-[7-(1-aminoethylideneamino)-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-1-yl] 2,2,2-trifluoroacetate (CID 69001918) is [(4R)-2-[7-(1-aminoethylideneamino)-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(4R)-2-[7-(1-aminoethylideneamino)-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(4R)-2-[7-(1-aminoethylideneamino)-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-1-yl] 2,2,2-trifluoroacetate is C/C(N)=N\c1ccc2c(c1)S(O)(O)N=C(C1=C(OC(=O)C(F)(F)F)c3ccccc3[C@@](C)(CCC(C)C)C1=O)N2.
What is the InChIKey of [(4R)-2-[7-(1-aminoethylideneamino)-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is CDMKFVHXGOCSOP-AREMUKBSSA-N. The full InChI is InChI=1S/C27H29F3N4O5S/c1-14(2)11-12-26(4)18-8-6-5-7-17(18)22(39-25(36)27(28,29)30)21(23(26)35)24-33-19-10-9-16(32-15(3)31)13-20(19)40(37,38)34-24/h5-10,13-14,37-38H,11-12H2,1-4H3,(H2,31,32)(H,33,34)/t26-/m1/s1.
What are the key properties of [(4R)-2-[7-(1-aminoethylideneamino)-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-1-yl] 2,2,2-trifluoroacetate?
[(4R)-2-[7-(1-aminoethylideneamino)-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 578.61 g/mol, XLogP of 6.34, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-2-[7-(1-aminoethylideneamino)-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69001918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).