3-[4-(1,3-benzothiazol-2-yl)-3-oxo-8-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1-thia-4,6,7-triazaspiro[4.4]non-7-en-6-yl]benzenesulfonic acid

C28H22N4O4S3 — CID 5470725

IUPAC3-[4-(1,3-benzothiazol-2-yl)-3-oxo-8-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1-thia-4,6,7-triazaspiro[4.4]non-7-en-6-yl]benzenesulfonic acid
SMILESO=C1CSC2(CC(/C=C/C=C/c3ccccc3)=NN2c2cccc(S(=O)(=O)O)c2)N1c1nc2ccccc2s1
InChIInChI=1S/C28H22N4O4S3/c33-26-19-37-28(31(26)27-29-24-15-6-7-16-25(24)38-27)18-21(12-5-4-11-20-9-2-1-3-10-20)30-32(28)22-13-8-14-23(17-22)39(34,35)36/h1-17H,18-19H2,(H,34,35,36)/b11-4+,12-5+
InChIKeyASXJIUKCYSKBQT-JLYPQOKGSA-N
MW574.71 g/mol
LogP5.81
Rot. Bonds6

About 3-[4-(1,3-benzothiazol-2-yl)-3-oxo-8-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1-thia-4,6,7-triazaspiro[4.4]non-7-en-6-yl]benzenesulfonic acid

3-[4-(1,3-benzothiazol-2-yl)-3-oxo-8-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1-thia-4,6,7-triazaspiro[4.4]non-7-en-6-yl]benzenesulfonic acid (PubChem CID 5470725) has the molecular formula C28H22N4O4S3 and a molecular weight of 574.71 g/mol. Its IUPAC name is 3-[4-(1,3-benzothiazol-2-yl)-3-oxo-8-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1-thia-4,6,7-triazaspiro[4.4]non-7-en-6-yl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[4-(1,3-benzothiazol-2-yl)-3-oxo-8-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1-thia-4,6,7-triazaspiro[4.4]non-7-en-6-yl]benzenesulfonic acid
PubChem CID5470725
Molecular FormulaC28H22N4O4S3
Molecular Weight574.71 g/mol
Exact Mass574.08
IUPAC Name3-[4-(1,3-benzothiazol-2-yl)-3-oxo-8-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1-thia-4,6,7-triazaspiro[4.4]non-7-en-6-yl]benzenesulfonic acid
SMILESO=C1CSC2(CC(/C=C/C=C/c3ccccc3)=NN2c2cccc(S(=O)(=O)O)c2)N1c1nc2ccccc2s1
InChIInChI=1S/C28H22N4O4S3/c33-26-19-37-28(31(26)27-29-24-15-6-7-16-25(24)38-27)18-21(12-5-4-11-20-9-2-1-3-10-20)30-32(28)22-13-8-14-23(17-22)39(34,35)36/h1-17H,18-19H2,(H,34,35,36)/b11-4+,12-5+
InChIKeyASXJIUKCYSKBQT-JLYPQOKGSA-N
XLogP5.81
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.71
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(6-acetamidobenzo[d]thiazol-2-yl)-2-tosylacetamide
CID 7254203
N-(1,3-benzothiazol-2-yl)-1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-N-(2-phenylethyl)-4,5-dihydropyridazine-3-carboxamide
CID 25637472
N-benzyl-4-(benzylsulfonyl)-N-(6-fluorobenzo[d]thiazol-2-yl)butanamide
CID 41612728
(9Z)-4-(1,3-benzothiazol-2-yl)-6-(3-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-8-methyl-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one
CID 5471761
N-benzyl-N-(6-(methylsulfonyl)benzo[d]thiazol-2-yl)-3-(phenylthio)propanamide
CID 41688293
3-[4-(1,3-Benzothiazol-2-yl)-8-methyl-3-oxo-1-thia-4,6,7-triazaspiro[4.4]non-7-en-6-yl]benzenesulfonic acid
CID 397247
4-[4-(1,3-Benzothiazol-2-yl)-8-methyl-3-oxo-1-thia-4,6,7-triazaspiro[4.4]non-7-en-6-yl]benzenesulfonic acid
CID 397248
4-(1,3-Benzothiazol-2-yl)-3-oxo-6-(4-sulfophenyl)-1-thia-4,6,7-triazaspiro[4.4]non-7-ene-8-carboxylic acid
CID 397252
4-(1,3-Benzothiazol-2-yl)-8-methyl-6-(4-methylphenyl)-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one
CID 397253
3-[1-(1,3-benzothiazol-2-yl)-3-chloro-2-oxo-6-[(E)-2-phenylethenyl]-1,7,8-triazaspiro[3.4]oct-6-en-8-yl]benzenesulfonic acid
CID 5470706
3-[1-(1,3-benzothiazol-2-yl)-3-chloro-6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2-oxo-1,7,8-triazaspiro[3.4]oct-6-en-8-yl]benzenesulfonic acid
CID 5470709
3-[1-(1,3-benzothiazol-2-yl)-3-chloro-6-[(E)-2-(2-chlorophenyl)ethenyl]-2-oxo-1,7,8-triazaspiro[3.4]oct-6-en-8-yl]benzenesulfonic acid
CID 5470711

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzothiazol-2-yl)-3-oxo-8-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1-thia-4,6,7-triazaspiro[4.4]non-7-en-6-yl]benzenesulfonic acid?
The IUPAC name of 3-[4-(1,3-benzothiazol-2-yl)-3-oxo-8-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1-thia-4,6,7-triazaspiro[4.4]non-7-en-6-yl]benzenesulfonic acid (CID 5470725) is 3-[4-(1,3-benzothiazol-2-yl)-3-oxo-8-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1-thia-4,6,7-triazaspiro[4.4]non-7-en-6-yl]benzenesulfonic acid.
What is the SMILES notation for 3-[4-(1,3-benzothiazol-2-yl)-3-oxo-8-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1-thia-4,6,7-triazaspiro[4.4]non-7-en-6-yl]benzenesulfonic acid?
The canonical SMILES for 3-[4-(1,3-benzothiazol-2-yl)-3-oxo-8-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1-thia-4,6,7-triazaspiro[4.4]non-7-en-6-yl]benzenesulfonic acid is O=C1CSC2(CC(/C=C/C=C/c3ccccc3)=NN2c2cccc(S(=O)(=O)O)c2)N1c1nc2ccccc2s1.
What is the InChIKey of 3-[4-(1,3-benzothiazol-2-yl)-3-oxo-8-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1-thia-4,6,7-triazaspiro[4.4]non-7-en-6-yl]benzenesulfonic acid?
The InChIKey is ASXJIUKCYSKBQT-JLYPQOKGSA-N. The full InChI is InChI=1S/C28H22N4O4S3/c33-26-19-37-28(31(26)27-29-24-15-6-7-16-25(24)38-27)18-21(12-5-4-11-20-9-2-1-3-10-20)30-32(28)22-13-8-14-23(17-22)39(34,35)36/h1-17H,18-19H2,(H,34,35,36)/b11-4+,12-5+.
What are the key properties of 3-[4-(1,3-benzothiazol-2-yl)-3-oxo-8-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1-thia-4,6,7-triazaspiro[4.4]non-7-en-6-yl]benzenesulfonic acid?
3-[4-(1,3-benzothiazol-2-yl)-3-oxo-8-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1-thia-4,6,7-triazaspiro[4.4]non-7-en-6-yl]benzenesulfonic acid has a molecular weight of 574.71 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzothiazol-2-yl)-3-oxo-8-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1-thia-4,6,7-triazaspiro[4.4]non-7-en-6-yl]benzenesulfonic acid is sourced from PubChem (CID 5470725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).