acetaldehyde;1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene;6-methyl-2-[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid

C33H27F6N3O4S3 — CID 144551827

IUPACacetaldehyde;1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene;6-methyl-2-[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid
SMILESCC=O.CNc1ccc(-c2nc3ccc(-c4nc5ccc(C)c(S(=O)(=O)O)c5s4)cc3s2)cc1.FC(F)(F)C1=CC=CCC(C(F)(F)F)=C1
InChIInChI=1S/C22H17N3O3S3.C9H6F6.C2H4O/c1-12-3-9-17-19(20(12)31(26,27)28)30-22(25-17)14-6-10-16-18(11-14)29-21(24-16)13-4-7-15(23-2)8-5-13;10-8(11,12)6-3-1-2-4-7(5-6)9(13,14)15;1-2-3/h3-11,23H,1-2H3,(H,26,27,28);1-3,5H,4H2;2H,1H3
InChIKeyAFGKLDQYJJPLLV-UHFFFAOYSA-N
MW739.78 g/mol
LogP9.97
Rot. Bonds4

About acetaldehyde;1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene;6-methyl-2-[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid

acetaldehyde;1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene;6-methyl-2-[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid (PubChem CID 144551827) has the molecular formula C33H27F6N3O4S3 and a molecular weight of 739.78 g/mol. Its IUPAC name is acetaldehyde;1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene;6-methyl-2-[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid.

Molecular Properties

Compound Nameacetaldehyde;1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene;6-methyl-2-[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid
PubChem CID144551827
Molecular FormulaC33H27F6N3O4S3
Molecular Weight739.78 g/mol
Exact Mass739.11
IUPAC Nameacetaldehyde;1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene;6-methyl-2-[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid
SMILESCC=O.CNc1ccc(-c2nc3ccc(-c4nc5ccc(C)c(S(=O)(=O)O)c5s4)cc3s2)cc1.FC(F)(F)C1=CC=CCC(C(F)(F)F)=C1
InChIInChI=1S/C22H17N3O3S3.C9H6F6.C2H4O/c1-12-3-9-17-19(20(12)31(26,27)28)30-22(25-17)14-6-10-16-18(11-14)29-21(24-16)13-4-7-15(23-2)8-5-13;10-8(11,12)6-3-1-2-4-7(5-6)9(13,14)15;1-2-3/h3-11,23H,1-2H3,(H,26,27,28);1-3,5H,4H2;2H,1H3
InChIKeyAFGKLDQYJJPLLV-UHFFFAOYSA-N
XLogP9.97
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.78
LogP ≤ 59.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene;6-methyl-2-[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid?
The IUPAC name of acetaldehyde;1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene;6-methyl-2-[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid (CID 144551827) is acetaldehyde;1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene;6-methyl-2-[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid.
What is the SMILES notation for acetaldehyde;1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene;6-methyl-2-[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid?
The canonical SMILES for acetaldehyde;1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene;6-methyl-2-[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid is CC=O.CNc1ccc(-c2nc3ccc(-c4nc5ccc(C)c(S(=O)(=O)O)c5s4)cc3s2)cc1.FC(F)(F)C1=CC=CCC(C(F)(F)F)=C1.
What is the InChIKey of acetaldehyde;1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene;6-methyl-2-[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid?
The InChIKey is AFGKLDQYJJPLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3S3.C9H6F6.C2H4O/c1-12-3-9-17-19(20(12)31(26,27)28)30-22(25-17)14-6-10-16-18(11-14)29-21(24-16)13-4-7-15(23-2)8-5-13;10-8(11,12)6-3-1-2-4-7(5-6)9(13,14)15;1-2-3/h3-11,23H,1-2H3,(H,26,27,28);1-3,5H,4H2;2H,1H3.
What are the key properties of acetaldehyde;1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene;6-methyl-2-[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid?
acetaldehyde;1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene;6-methyl-2-[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid has a molecular weight of 739.78 g/mol, XLogP of 9.97, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene;6-methyl-2-[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid is sourced from PubChem (CID 144551827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).