[4-[6-(1,3-benzothiazol-2-yl)-1H-benzimidazol-2-yl]benzoyl]imino-(4-morpholin-4-ylphenyl)iminoazanium

C31H24N7O2S+ — CID 175281337

IUPAC[4-[6-(1,3-benzothiazol-2-yl)-1H-benzimidazol-2-yl]benzoyl]imino-(4-morpholin-4-ylphenyl)iminoazanium
SMILESO=C(N=[N+]=Nc1ccc(N2CCOCC2)cc1)c1ccc(-c2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)cc1
InChIInChI=1S/C31H23N7O2S/c39-30(36-37-35-23-10-12-24(13-11-23)38-15-17-40-18-16-38)21-7-5-20(6-8-21)29-32-25-14-9-22(19-27(25)33-29)31-34-26-3-1-2-4-28(26)41-31/h1-14,19H,15-18H2/p+1
InChIKeyGEDWDVXZITVKFH-UHFFFAOYSA-O
MW558.65 g/mol
LogP6.79
Rot. Bonds5

About [4-[6-(1,3-benzothiazol-2-yl)-1H-benzimidazol-2-yl]benzoyl]imino-(4-morpholin-4-ylphenyl)iminoazanium

[4-[6-(1,3-benzothiazol-2-yl)-1H-benzimidazol-2-yl]benzoyl]imino-(4-morpholin-4-ylphenyl)iminoazanium (PubChem CID 175281337) has the molecular formula C31H24N7O2S+ and a molecular weight of 558.65 g/mol. Its IUPAC name is [4-[6-(1,3-benzothiazol-2-yl)-1H-benzimidazol-2-yl]benzoyl]imino-(4-morpholin-4-ylphenyl)iminoazanium.

Molecular Properties

Compound Name[4-[6-(1,3-benzothiazol-2-yl)-1H-benzimidazol-2-yl]benzoyl]imino-(4-morpholin-4-ylphenyl)iminoazanium
PubChem CID175281337
Molecular FormulaC31H24N7O2S+
Molecular Weight558.65 g/mol
Exact Mass558.17
IUPAC Name[4-[6-(1,3-benzothiazol-2-yl)-1H-benzimidazol-2-yl]benzoyl]imino-(4-morpholin-4-ylphenyl)iminoazanium
SMILESO=C(N=[N+]=Nc1ccc(N2CCOCC2)cc1)c1ccc(-c2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)cc1
InChIInChI=1S/C31H23N7O2S/c39-30(36-37-35-23-10-12-24(13-11-23)38-15-17-40-18-16-38)21-7-5-20(6-8-21)29-32-25-14-9-22(19-27(25)33-29)31-34-26-3-1-2-4-28(26)41-31/h1-14,19H,15-18H2/p+1
InChIKeyGEDWDVXZITVKFH-UHFFFAOYSA-O
XLogP6.79
TPSA109.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.65
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(4-morpholin-4-ylphenyl)imino-[4-(6-phenylmethoxy-1H-benzimidazol-2-yl)benzoyl]iminoazanium
CID 174690511
N,2-bis(4-morpholin-4-ylphenyl)-3H-benzimidazole-5-carboxamide
CID 67687499
N-[2-(4-morpholin-4-ylphenyl)-3H-benzimidazol-5-yl]benzamide
CID 67686989
1H-indol-6-ylimino-[4-(6-pyridin-3-yl-1H-benzimidazol-2-yl)benzoyl]iminoazanium
CID 174703396
2-(4-morpholin-4-ylphenyl)-3H-benzimidazol-5-amine
CID 17325486
4-[4-[5-[2-(4-morpholin-4-ylphenyl)-3H-benzimidazol-5-yl]-1,3,4-oxadiazol-2-yl]phenyl]morpholine
CID 67114161
4-[2-[4-(2,2-dimethylpropoxy)phenyl]-3H-benzimidazol-5-yl]morpholine
CID 143859047
2-hydroxy-5-(6-morpholin-4-yl-1H-benzimidazol-2-yl)benzoic acid
CID 162530956
2-(2-morpholin-4-ylphenyl)-3H-benzimidazole-5-carboxylic acid
CID 67112516
2-[2-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylphenyl)ethanone
CID 149226429
N-[2-[4-[4-(2-hydroxyethyl)piperidin-1-yl]phenyl]-3H-benzimidazol-5-yl]-4-morpholin-4-ylbenzamide
CID 67112884
N-(1,3-benzothiazol-2-yl)-4-morpholin-4-ylbenzamide
CID 146405947

Frequently Asked Questions

What is the IUPAC name of [4-[6-(1,3-benzothiazol-2-yl)-1H-benzimidazol-2-yl]benzoyl]imino-(4-morpholin-4-ylphenyl)iminoazanium?
The IUPAC name of [4-[6-(1,3-benzothiazol-2-yl)-1H-benzimidazol-2-yl]benzoyl]imino-(4-morpholin-4-ylphenyl)iminoazanium (CID 175281337) is [4-[6-(1,3-benzothiazol-2-yl)-1H-benzimidazol-2-yl]benzoyl]imino-(4-morpholin-4-ylphenyl)iminoazanium.
What is the SMILES notation for [4-[6-(1,3-benzothiazol-2-yl)-1H-benzimidazol-2-yl]benzoyl]imino-(4-morpholin-4-ylphenyl)iminoazanium?
The canonical SMILES for [4-[6-(1,3-benzothiazol-2-yl)-1H-benzimidazol-2-yl]benzoyl]imino-(4-morpholin-4-ylphenyl)iminoazanium is O=C(N=[N+]=Nc1ccc(N2CCOCC2)cc1)c1ccc(-c2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)cc1.
What is the InChIKey of [4-[6-(1,3-benzothiazol-2-yl)-1H-benzimidazol-2-yl]benzoyl]imino-(4-morpholin-4-ylphenyl)iminoazanium?
The InChIKey is GEDWDVXZITVKFH-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H23N7O2S/c39-30(36-37-35-23-10-12-24(13-11-23)38-15-17-40-18-16-38)21-7-5-20(6-8-21)29-32-25-14-9-22(19-27(25)33-29)31-34-26-3-1-2-4-28(26)41-31/h1-14,19H,15-18H2/p+1.
What are the key properties of [4-[6-(1,3-benzothiazol-2-yl)-1H-benzimidazol-2-yl]benzoyl]imino-(4-morpholin-4-ylphenyl)iminoazanium?
[4-[6-(1,3-benzothiazol-2-yl)-1H-benzimidazol-2-yl]benzoyl]imino-(4-morpholin-4-ylphenyl)iminoazanium has a molecular weight of 558.65 g/mol, XLogP of 6.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(1,3-benzothiazol-2-yl)-1H-benzimidazol-2-yl]benzoyl]imino-(4-morpholin-4-ylphenyl)iminoazanium is sourced from PubChem (CID 175281337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).