6-[2-[3-[4-(3-sulfopropyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoic acid

C25H28N3O6S2+ — CID 74066560

IUPAC6-[2-[3-[4-(3-sulfopropyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoic acid
SMILESO=C(O)CCCCCN1C(=CC=Cc2nc3c(ccc[n+]3CCCS(=O)(=O)O)o2)Sc2ccccc21
InChIInChI=1S/C25H27N3O6S2/c29-24(30)14-2-1-5-17-28-19-9-3-4-11-21(19)35-23(28)13-6-12-22-26-25-20(34-22)10-7-15-27(25)16-8-18-36(31,32)33/h3-4,6-7,9-13,15H,1-2,5,8,14,16-18H2,(H-,29,30,31,32,33)/p+1
InChIKeyJMTRHVOTVIJIQV-UHFFFAOYSA-O
MW530.65 g/mol
LogP4.51
Rot. Bonds12

About 6-[2-[3-[4-(3-sulfopropyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoic acid

6-[2-[3-[4-(3-sulfopropyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoic acid (PubChem CID 74066560) has the molecular formula C25H28N3O6S2+ and a molecular weight of 530.65 g/mol. Its IUPAC name is 6-[2-[3-[4-(3-sulfopropyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoic acid.

Molecular Properties

Compound Name6-[2-[3-[4-(3-sulfopropyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoic acid
PubChem CID74066560
Molecular FormulaC25H28N3O6S2+
Molecular Weight530.65 g/mol
Exact Mass530.14
IUPAC Name6-[2-[3-[4-(3-sulfopropyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoic acid
SMILESO=C(O)CCCCCN1C(=CC=Cc2nc3c(ccc[n+]3CCCS(=O)(=O)O)o2)Sc2ccccc21
InChIInChI=1S/C25H27N3O6S2/c29-24(30)14-2-1-5-17-28-19-9-3-4-11-21(19)35-23(28)13-6-12-22-26-25-20(34-22)10-7-15-27(25)16-8-18-36(31,32)33/h3-4,6-7,9-13,15H,1-2,5,8,14,16-18H2,(H-,29,30,31,32,33)/p+1
InChIKeyJMTRHVOTVIJIQV-UHFFFAOYSA-O
XLogP4.51
TPSA124.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 6-[2-[3-[4-(3-sulfopropyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoic acid with MolForge

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Related Compounds

(2Z)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E,4E)-5-[4-(3-sulfopropyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl]penta-2,4-dienylidene]indole-5-sulfonate;triethylazanium
CID 162129777
6-[3,3-dimethyl-2-[(1E,3E,5Z)-5-[5-sulfo-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]pyrrolo[2,3-b]pyridin-7-ium-7-yl]hexanoic acid
CID 58680309
4-[(4E)-4-[(E)-3-(4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)prop-2-enylidene]quinolin-1-yl]butane-1-sulfonic acid
CID 20608369
6-[2-[7-[3-(5-carboxypentyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]hexanoic acid
CID 23640126
7-[1-methyl-6-sulfo-3-(3-sulfopropyl)-2-[(1E,3E,5E)-5-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]inden-1-yl]heptanoic acid
CID 59894135
6-[(2Z)-2-[(2E,4E,6E)-7-(3-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]hexanoic acid
CID 20737271
trimethyl-[3-[2-[3-[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium dibromide
CID 173191228
8-[2-[(1E,3E,5E,7Z)-7-[3-(7-carboxyheptyl)-1,3-benzothiazol-2-ylidene]hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]octanoate
CID 23637632
3-[2-[(E,3Z)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 22310334
6-[3-[(E)-2-[6-(3-sulfopropoxy)-1,3-benzoxazol-2-yl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid
CID 118156952
3-[2-[[1-(3-aminopropyl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 162051975
6-[5-methyl-2-[2-methyl-3-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoic acid
CID 91604091

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[4-(3-sulfopropyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoic acid?
The IUPAC name of 6-[2-[3-[4-(3-sulfopropyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoic acid (CID 74066560) is 6-[2-[3-[4-(3-sulfopropyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoic acid.
What is the SMILES notation for 6-[2-[3-[4-(3-sulfopropyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoic acid?
The canonical SMILES for 6-[2-[3-[4-(3-sulfopropyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoic acid is O=C(O)CCCCCN1C(=CC=Cc2nc3c(ccc[n+]3CCCS(=O)(=O)O)o2)Sc2ccccc21.
What is the InChIKey of 6-[2-[3-[4-(3-sulfopropyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoic acid?
The InChIKey is JMTRHVOTVIJIQV-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H27N3O6S2/c29-24(30)14-2-1-5-17-28-19-9-3-4-11-21(19)35-23(28)13-6-12-22-26-25-20(34-22)10-7-15-27(25)16-8-18-36(31,32)33/h3-4,6-7,9-13,15H,1-2,5,8,14,16-18H2,(H-,29,30,31,32,33)/p+1.
What are the key properties of 6-[2-[3-[4-(3-sulfopropyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoic acid?
6-[2-[3-[4-(3-sulfopropyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoic acid has a molecular weight of 530.65 g/mol, XLogP of 4.51, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-[4-(3-sulfopropyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoic acid is sourced from PubChem (CID 74066560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).