3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]chromen-2-one

C31H22N3O2S+ — CID 51349961

IUPAC3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]chromen-2-one
SMILESCC[n+]1c(-c2cc3ccccc3oc2=O)n(-c2ccccc2)c2ccc(-c3nc4ccccc4s3)cc21
InChIInChI=1S/C31H22N3O2S/c1-2-33-26-19-21(29-32-24-13-7-9-15-28(24)37-29)16-17-25(26)34(22-11-4-3-5-12-22)30(33)23-18-20-10-6-8-14-27(20)36-31(23)35/h3-19H,2H2,1H3/q+1
InChIKeyJNKSDUPADDZKDU-UHFFFAOYSA-N
MW500.60 g/mol
LogP6.99
Rot. Bonds4

About 3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]chromen-2-one

3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]chromen-2-one (PubChem CID 51349961) has the molecular formula C31H22N3O2S+ and a molecular weight of 500.60 g/mol. Its IUPAC name is 3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]chromen-2-one.

Molecular Properties

Compound Name3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]chromen-2-one
PubChem CID51349961
Molecular FormulaC31H22N3O2S+
Molecular Weight500.60 g/mol
Exact Mass500.14
IUPAC Name3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]chromen-2-one
SMILESCC[n+]1c(-c2cc3ccccc3oc2=O)n(-c2ccccc2)c2ccc(-c3nc4ccccc4s3)cc21
InChIInChI=1S/C31H22N3O2S/c1-2-33-26-19-21(29-32-24-13-7-9-15-28(24)37-29)16-17-25(26)34(22-11-4-3-5-12-22)30(33)23-18-20-10-6-8-14-27(20)36-31(23)35/h3-19H,2H2,1H3/q+1
InChIKeyJNKSDUPADDZKDU-UHFFFAOYSA-N
XLogP6.99
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(7-methylimidazo[2,1-b][1,3]benzothiazol-2-yl)-2H-chromen-2-one
CID 767334
3-Imidazo[2,1-b][1,3]benzothiazol-2-ylchromen-2-one
CID 395979
3-(7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)-2H-chromen-2-one
CID 767337
N-(1,3-benzothiazol-2-yl)-2-[6-fluoro-2-(2-oxochromen-3-yl)benzimidazol-1-yl]acetamide
CID 167713880
Ethyl 1-cyclohexyl-2-[4-[[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methoxy]phenyl]benzimidazole-5-carboxylate
CID 10231600
(1,2-Dimethylbenzimidazol-5-yl)methyl 2-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]acetate
CID 159708533
1,2,3,4-Tetrahydropyrido[1,2-a]benzimidazol-7-ylmethyl 2-[4-ethyl-2-(4-fluoro-2-methoxyphenyl)-1,3-thiazol-5-yl]acetate
CID 160459505
3-(1,3-Benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one;2-methylidene-4-(trifluoromethyl)chromen-7-amine
CID 161308149
2-[5,6-Difluoro-1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]-1,3-benzothiazole
CID 176905378
O-[2-(1,3-benzothiazol-2-yl)-6-[(E)-2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethenyl]-4-methylphenyl] N,N-dimethylcarbamothioate iodide
CID 139052884
3-(7-fluoroimidazo[2,1-b][1,3]benzothiazol-2-yl)-2H-chromen-2-one
CID 762403
[1-(Difluoromethyl)benzimidazol-2-yl]methyl 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 32929592

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]chromen-2-one?
The IUPAC name of 3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]chromen-2-one (CID 51349961) is 3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]chromen-2-one.
What is the SMILES notation for 3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]chromen-2-one?
The canonical SMILES for 3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]chromen-2-one is CC[n+]1c(-c2cc3ccccc3oc2=O)n(-c2ccccc2)c2ccc(-c3nc4ccccc4s3)cc21.
What is the InChIKey of 3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]chromen-2-one?
The InChIKey is JNKSDUPADDZKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N3O2S/c1-2-33-26-19-21(29-32-24-13-7-9-15-28(24)37-29)16-17-25(26)34(22-11-4-3-5-12-22)30(33)23-18-20-10-6-8-14-27(20)36-31(23)35/h3-19H,2H2,1H3/q+1.
What are the key properties of 3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]chromen-2-one?
3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]chromen-2-one has a molecular weight of 500.60 g/mol, XLogP of 6.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]chromen-2-one is sourced from PubChem (CID 51349961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).