3-[2-[3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-6-(1,3-benzoxazol-2-yl)-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonic acid

C43H37N6O5S2+ — CID 4549743

IUPAC3-[2-[3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-6-(1,3-benzoxazol-2-yl)-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonic acid
SMILESCCN1C(=CC=Cc2n(-c3ccccc3)c3ccc(-c4nc5ccccc5o4)cc3[n+]2CCCS(=O)(=O)O)N(C)c2cc(Oc3nc4ccccc4s3)ccc21
InChIInChI=1S/C43H36N6O5S2/c1-3-47-34-24-22-31(53-43-45-33-16-8-10-18-39(33)55-43)28-36(34)46(2)40(47)19-11-20-41-48(25-12-26-56(50,51)52)37-27-29(42-44-32-15-7-9-17-38(32)54-42)21-23-35(37)49(41)30-13-5-4-6-14-30/h4-11,13-24,27-28H,3,12,25-26H2,1-2H3/p+1
InChIKeyAAUKRRWSBPSQDE-UHFFFAOYSA-O
MW781.94 g/mol
LogP9.24
Rot. Bonds11

About 3-[2-[3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-6-(1,3-benzoxazol-2-yl)-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonic acid

3-[2-[3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-6-(1,3-benzoxazol-2-yl)-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 4549743) has the molecular formula C43H37N6O5S2+ and a molecular weight of 781.94 g/mol. Its IUPAC name is 3-[2-[3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-6-(1,3-benzoxazol-2-yl)-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-[3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-6-(1,3-benzoxazol-2-yl)-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonic acid
PubChem CID4549743
Molecular FormulaC43H37N6O5S2+
Molecular Weight781.94 g/mol
Exact Mass781.23
IUPAC Name3-[2-[3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-6-(1,3-benzoxazol-2-yl)-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonic acid
SMILESCCN1C(=CC=Cc2n(-c3ccccc3)c3ccc(-c4nc5ccccc5o4)cc3[n+]2CCCS(=O)(=O)O)N(C)c2cc(Oc3nc4ccccc4s3)ccc21
InChIInChI=1S/C43H36N6O5S2/c1-3-47-34-24-22-31(53-43-45-33-16-8-10-18-39(33)55-43)28-36(34)46(2)40(47)19-11-20-41-48(25-12-26-56(50,51)52)37-27-29(42-44-32-15-7-9-17-38(32)54-42)21-23-35(37)49(41)30-13-5-4-6-14-30/h4-11,13-24,27-28H,3,12,25-26H2,1-2H3/p+1
InChIKeyAAUKRRWSBPSQDE-UHFFFAOYSA-O
XLogP9.24
TPSA117.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.94
LogP ≤ 59.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', '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

5-(Benzoxazol-2-yl)-2-(thiophen-2-yl)-1-(tetrahydropyran-4-yl)benzimidazole
CID 67498280
2-[4-(Benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-6-phenyl-[1,3]thiazolo[5,4-f][1,3]benzoxazole
CID 118532641
3-[2-[(Z,3Z)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-6-(1,3-benzoxazol-2-yl)-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonate
CID 136091932
2-[3-[6-[[4-[3-[6-[[4-[3-(1,3-Benzoxazol-2-yl)propyl]-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl]-1,3-benzothiazol-2-yl]propyl]-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl]-1-methylbenzimidazol-2-yl]propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 137507099
8-[2-([1]Benzofuro[3,2-b]carbazol-11-yl)-1,3-benzothiazol-5-yl]-11-[5-[11-(1-methylbenzimidazol-2-yl)-[1]benzofuro[3,2-b]carbazol-8-yl]-1,3-benzoxazol-2-yl]-[1]benzofuro[3,2-b]carbazole
CID 146407252
2-[6-(1,3-Benzothiazol-2-yl)-9-(1-phenylbenzimidazol-2-yl)carbazol-3-yl]-7-phenyl-1,3-benzoxazole
CID 155366202
2-[6-(1,3-Benzothiazol-2-yl)-9-(1,4-diphenylbenzimidazol-2-yl)carbazol-3-yl]-7-phenyl-1,3-benzoxazole
CID 155366208
2-[6-(1,3-Benzothiazol-2-yl)-9-(1-phenylbenzimidazol-2-yl)carbazol-3-yl]-1,3-benzoxazole
CID 155366213
2-[6-(1,3-Benzothiazol-2-yl)-9-[5-(1-phenylbenzimidazol-2-yl)-2-pyridinyl]carbazol-3-yl]-1,3-benzoxazole
CID 155366307
2-[6-(1,3-Benzothiazol-2-yl)-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-3-yl]-6-phenyl-1,3-benzoxazole
CID 155366483
2-[6-(1,3-Benzothiazol-2-yl)-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-3-yl]-1,3-benzoxazole
CID 155366568
2-[6-(1,3-Benzothiazol-2-yl)-9-(1-phenylbenzimidazol-2-yl)carbazol-3-yl]-6-phenyl-1,3-benzoxazole
CID 155366584

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-6-(1,3-benzoxazol-2-yl)-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[2-[3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-6-(1,3-benzoxazol-2-yl)-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonic acid (CID 4549743) is 3-[2-[3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-6-(1,3-benzoxazol-2-yl)-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-[3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-6-(1,3-benzoxazol-2-yl)-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-[3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-6-(1,3-benzoxazol-2-yl)-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonic acid is CCN1C(=CC=Cc2n(-c3ccccc3)c3ccc(-c4nc5ccccc5o4)cc3[n+]2CCCS(=O)(=O)O)N(C)c2cc(Oc3nc4ccccc4s3)ccc21.
What is the InChIKey of 3-[2-[3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-6-(1,3-benzoxazol-2-yl)-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonic acid?
The InChIKey is AAUKRRWSBPSQDE-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H36N6O5S2/c1-3-47-34-24-22-31(53-43-45-33-16-8-10-18-39(33)55-43)28-36(34)46(2)40(47)19-11-20-41-48(25-12-26-56(50,51)52)37-27-29(42-44-32-15-7-9-17-38(32)54-42)21-23-35(37)49(41)30-13-5-4-6-14-30/h4-11,13-24,27-28H,3,12,25-26H2,1-2H3/p+1.
What are the key properties of 3-[2-[3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-6-(1,3-benzoxazol-2-yl)-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonic acid?
3-[2-[3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-6-(1,3-benzoxazol-2-yl)-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 781.94 g/mol, XLogP of 9.24, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-6-(1,3-benzoxazol-2-yl)-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 4549743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).