3-[2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate

C22H22N2O5S — CID 6260178

IUPAC3-[2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate
SMILESCC(=O)N(/C=C/C=C/c1oc2ccccc2[n+]1CCCS(=O)(=O)[O-])c1ccccc1
InChIInChI=1S/C22H22N2O5S/c1-18(25)23(19-10-3-2-4-11-19)15-8-7-14-22-24(16-9-17-30(26,27)28)20-12-5-6-13-21(20)29-22/h2-8,10-15H,9,16-17H2,1H3
InChIKeyLDBUAAMQOTVEFO-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.24
Rot. Bonds8

About 3-[2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate

3-[2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 6260178) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is 3-[2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate
PubChem CID6260178
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Name3-[2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate
SMILESCC(=O)N(/C=C/C=C/c1oc2ccccc2[n+]1CCCS(=O)(=O)[O-])c1ccccc1
InChIInChI=1S/C22H22N2O5S/c1-18(25)23(19-10-3-2-4-11-19)15-8-7-14-22-24(16-9-17-30(26,27)28)20-12-5-6-13-21(20)29-22/h2-8,10-15H,9,16-17H2,1H3
InChIKeyLDBUAAMQOTVEFO-UHFFFAOYSA-N
XLogP3.24
TPSA94.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-Methylbenzoxazole
CID 7225
3,3'-Diethyloxacarbocyanine iodide
CID 6538326
3,3'-Diethyloxadicarbocyanine iodide
CID 5702692
L 696040
CID 131887
Benzoxazolium, 3-ethyl-2-methyl-, iodide (1:1)
CID 21331
Benzoxazole, 2-ethyl-
CID 23239
3-(1,3-benzoxazol-2-ylmethylamino)-6-methyl-5-methylsulfanyl-1H-pyridin-2-one
CID 454432
3-(1,3-benzoxazol-2-ylmethylamino)-5-ethylsulfanyl-6-methyl-1H-pyridin-2-one
CID 454433
3-(1,3-benzoxazol-2-ylmethylamino)-5-ethyl-4,6-dimethyl-1H-pyridin-2-one
CID 454434
2-{4-[2-(Morpholin-4-yl)ethoxy]phenoxy}-1,3-benzoxazole
CID 24901582
3-(1,3-benzoxazol-2-ylsulfanyl)-N-phenylpropanamide
CID 714637
Benzoxazolium, 3-ethyl-2-((3-ethyl-5-(3-methyl-2(3H)-benzothiazolylidene)-4-oxo-2-thiazolidinylidene)methyl)-, acetate, hydrate (1:1:2)
CID 135490442

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate?
The IUPAC name of 3-[2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate (CID 6260178) is 3-[2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate?
The canonical SMILES for 3-[2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate is CC(=O)N(/C=C/C=C/c1oc2ccccc2[n+]1CCCS(=O)(=O)[O-])c1ccccc1.
What is the InChIKey of 3-[2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate?
The InChIKey is LDBUAAMQOTVEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-18(25)23(19-10-3-2-4-11-19)15-8-7-14-22-24(16-9-17-30(26,27)28)20-12-5-6-13-21(20)29-22/h2-8,10-15H,9,16-17H2,1H3.
What are the key properties of 3-[2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate?
3-[2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 426.49 g/mol, XLogP of 3.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 6260178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).