2-[3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-carboxylic acid

C41H34N5O2S+ — CID 4117651

IUPAC2-[3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-carboxylic acid
SMILESCCN1C(=CC=Cc2n(-c3ccccc3)c3ccc(C(=O)O)cc3[n+]2CC)N(c2ccccc2)c2ccc(-c3nc4ccccc4s3)cc21
InChIInChI=1S/C41H33N5O2S/c1-3-43-35-26-28(40-42-32-18-11-12-19-37(32)49-40)22-24-33(35)45(30-14-7-5-8-15-30)38(43)20-13-21-39-44(4-2)36-27-29(41(47)48)23-25-34(36)46(39)31-16-9-6-10-17-31/h5-27H,3-4H2,1-2H3/p+1
InChIKeyAQZGUFJIMRSXOS-UHFFFAOYSA-O
MW660.82 g/mol
LogP9.45
Rot. Bonds8

About 2-[3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-carboxylic acid

2-[3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-carboxylic acid (PubChem CID 4117651) has the molecular formula C41H34N5O2S+ and a molecular weight of 660.82 g/mol. Its IUPAC name is 2-[3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-carboxylic acid
PubChem CID4117651
Molecular FormulaC41H34N5O2S+
Molecular Weight660.82 g/mol
Exact Mass660.24
IUPAC Name2-[3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-carboxylic acid
SMILESCCN1C(=CC=Cc2n(-c3ccccc3)c3ccc(C(=O)O)cc3[n+]2CC)N(c2ccccc2)c2ccc(-c3nc4ccccc4s3)cc21
InChIInChI=1S/C41H33N5O2S/c1-3-43-35-26-28(40-42-32-18-11-12-19-37(32)49-40)22-24-33(35)45(30-14-7-5-8-15-30)38(43)20-13-21-39-44(4-2)36-27-29(41(47)48)23-25-34(36)46(39)31-16-9-6-10-17-31/h5-27H,3-4H2,1-2H3/p+1
InChIKeyAQZGUFJIMRSXOS-UHFFFAOYSA-O
XLogP9.45
TPSA65.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.82
LogP ≤ 59.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2E)-6-(1,3-benzothiazol-2-yl)-2-[(E)-3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]propane-1-sulfonic acid
CID 136568748
2-[3-ethyl-1-phenyl-2-[(E)-2-phenylethenyl]benzimidazol-3-ium-5-yl]-1,3-benzothiazole
CID 51349824
2-[3-ethyl-2-[(Z,3Z)-3-(3-ethyl-1-phenyl-5-quinolin-2-ylbenzimidazol-2-ylidene)prop-1-enyl]-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole
CID 136568635
2-[2-[(E,3Z)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole
CID 136568734
3-[6-acetyl-2-[(E,3Z)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonate
CID 136568738
N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylcyclohexen-1-amine
CID 23748711
N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-1-phenyl-3-(2-phenylethyl)benzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline
CID 51350101
2-[4-(10-phenylphenazin-5-yl)phenyl]-1,3-benzothiazole
CID 118335132
2-[3-(10-phenylphenazin-5-yl)phenyl]-1,3-benzothiazole
CID 140607089
2-[1-phenyl-2-[(E)-2-phenylethenyl]benzimidazol-5-yl]-1,3-benzothiazole
CID 51350635
6-(1,3-benzothiazol-2-yl)-9-ethylcarbazole-3-carbaldehyde
CID 141259148
5-[2-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1,3-benzothiazol-2-ylidene]ethylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3604919

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-carboxylic acid?
The IUPAC name of 2-[3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-carboxylic acid (CID 4117651) is 2-[3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-carboxylic acid.
What is the SMILES notation for 2-[3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-carboxylic acid?
The canonical SMILES for 2-[3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-carboxylic acid is CCN1C(=CC=Cc2n(-c3ccccc3)c3ccc(C(=O)O)cc3[n+]2CC)N(c2ccccc2)c2ccc(-c3nc4ccccc4s3)cc21.
What is the InChIKey of 2-[3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-carboxylic acid?
The InChIKey is AQZGUFJIMRSXOS-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H33N5O2S/c1-3-43-35-26-28(40-42-32-18-11-12-19-37(32)49-40)22-24-33(35)45(30-14-7-5-8-15-30)38(43)20-13-21-39-44(4-2)36-27-29(41(47)48)23-25-34(36)46(39)31-16-9-6-10-17-31/h5-27H,3-4H2,1-2H3/p+1.
What are the key properties of 2-[3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-carboxylic acid?
2-[3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-carboxylic acid has a molecular weight of 660.82 g/mol, XLogP of 9.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-carboxylic acid is sourced from PubChem (CID 4117651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).