[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methanamine;2-[[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methyl]isoindole-1,3-dione

C42H30N8O2S2 — CID 158166066

IUPAC[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methanamine;2-[[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methyl]isoindole-1,3-dione
SMILESNCc1ccc2c(c1)ncn2-c1cccc(-c2nccs2)c1.O=C1c2ccccc2C(=O)N1Cc1ccc2c(c1)ncn2-c1cccc(-c2nccs2)c1
InChIInChI=1S/C25H16N4O2S.C17H14N4S/c30-24-19-6-1-2-7-20(19)25(31)28(24)14-16-8-9-22-21(12-16)27-15-29(22)18-5-3-4-17(13-18)23-26-10-11-32-23;18-10-12-4-5-16-15(8-12)20-11-21(16)14-3-1-2-13(9-14)17-19-6-7-22-17/h1-13,15H,14H2;1-9,11H,10,18H2
InChIKeyFWVXJHDZJZIFPB-UHFFFAOYSA-N
MW742.89 g/mol
LogP8.55
Rot. Bonds7

About [1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methanamine;2-[[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methyl]isoindole-1,3-dione

[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methanamine;2-[[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methyl]isoindole-1,3-dione (PubChem CID 158166066) has the molecular formula C42H30N8O2S2 and a molecular weight of 742.89 g/mol. Its IUPAC name is [1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methanamine;2-[[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methanamine;2-[[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methyl]isoindole-1,3-dione
PubChem CID158166066
Molecular FormulaC42H30N8O2S2
Molecular Weight742.89 g/mol
Exact Mass742.19
IUPAC Name[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methanamine;2-[[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methyl]isoindole-1,3-dione
SMILESNCc1ccc2c(c1)ncn2-c1cccc(-c2nccs2)c1.O=C1c2ccccc2C(=O)N1Cc1ccc2c(c1)ncn2-c1cccc(-c2nccs2)c1
InChIInChI=1S/C25H16N4O2S.C17H14N4S/c30-24-19-6-1-2-7-20(19)25(31)28(24)14-16-8-9-22-21(12-16)27-15-29(22)18-5-3-4-17(13-18)23-26-10-11-32-23;18-10-12-4-5-16-15(8-12)20-11-21(16)14-3-1-2-13(9-14)17-19-6-7-22-17/h1-13,15H,14H2;1-9,11H,10,18H2
InChIKeyFWVXJHDZJZIFPB-UHFFFAOYSA-N
XLogP8.55
TPSA124.82 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.89
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-dioxoisoindol-2-yl)-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)propanamide
CID 2999437
N-[3-(2-pyridin-2-ylethyl)-6-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzimidazol-4-yl]acetamide
CID 45207604
N-(pyridin-3-ylmethyl)-1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazole-5-carboxamide
CID 11517166
6-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzothiazole-2-carboxamide
CID 25141954
N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-6-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]-1,3-benzothiazole-2-carboxamide
CID 25142358
N-[(1R)-1-phenylpropyl]-1-(1,3-thiazol-2-ylmethyl)benzimidazole-5-carboxamide
CID 44132179
2-[[1-[3-(1,3-Thiazol-2-yl)phenyl]benzimidazol-5-yl]methyl]isoindole-1,3-dione
CID 57572252
2-[[5-(1,3-Benzothiazol-6-yl)-1-methyl-4-(4-methyl-1,3-thiazol-2-yl)imidazol-2-yl]methyl]isoindole-1,3-dione
CID 59213907
2-[[5-(1,3-Benzothiazol-6-yl)-1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)imidazol-2-yl]methyl]isoindole-1,3-dione
CID 59213999
2-[3H-benzimidazol-5-yl-[3-(1,3-thiazol-2-yl)phenyl]methyl]isoindole-1,3-dione
CID 67484139
2-[[4-(1,3-Benzothiazol-6-yl)-1-methyl-5-(4-methyl-1,3-thiazol-2-yl)imidazol-2-yl]methyl]isoindole-1,3-dione
CID 68486861
N-(2,2-dimethylpropyl)-7-[(1,3-dioxoisoindol-2-yl)methyl]-N-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carboxamide
CID 69145709

Frequently Asked Questions

What is the IUPAC name of [1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methanamine;2-[[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methyl]isoindole-1,3-dione?
The IUPAC name of [1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methanamine;2-[[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methyl]isoindole-1,3-dione (CID 158166066) is [1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methanamine;2-[[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for [1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methanamine;2-[[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for [1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methanamine;2-[[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methyl]isoindole-1,3-dione is NCc1ccc2c(c1)ncn2-c1cccc(-c2nccs2)c1.O=C1c2ccccc2C(=O)N1Cc1ccc2c(c1)ncn2-c1cccc(-c2nccs2)c1.
What is the InChIKey of [1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methanamine;2-[[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methyl]isoindole-1,3-dione?
The InChIKey is FWVXJHDZJZIFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N4O2S.C17H14N4S/c30-24-19-6-1-2-7-20(19)25(31)28(24)14-16-8-9-22-21(12-16)27-15-29(22)18-5-3-4-17(13-18)23-26-10-11-32-23;18-10-12-4-5-16-15(8-12)20-11-21(16)14-3-1-2-13(9-14)17-19-6-7-22-17/h1-13,15H,14H2;1-9,11H,10,18H2.
What are the key properties of [1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methanamine;2-[[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methyl]isoindole-1,3-dione?
[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methanamine;2-[[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methyl]isoindole-1,3-dione has a molecular weight of 742.89 g/mol, XLogP of 8.55, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methanamine;2-[[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 158166066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).