5-[2-(4-imidazol-1-ylphenyl)-3H-benzimidazol-5-yl]-3,6-dimethyl-6H-1,3,4-thiadiazin-2-one

C21H18N6OS — CID 143804870

IUPAC5-[2-(4-imidazol-1-ylphenyl)-3H-benzimidazol-5-yl]-3,6-dimethyl-6H-1,3,4-thiadiazin-2-one
SMILESCC1SC(=O)N(C)N=C1c1ccc2nc(-c3ccc(-n4ccnc4)cc3)[nH]c2c1
InChIInChI=1S/C21H18N6OS/c1-13-19(25-26(2)21(28)29-13)15-5-8-17-18(11-15)24-20(23-17)14-3-6-16(7-4-14)27-10-9-22-12-27/h3-13H,1-2H3,(H,23,24)
InChIKeyPLSHPKFPJNYMIK-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.31
Rot. Bonds3

About 5-[2-(4-imidazol-1-ylphenyl)-3H-benzimidazol-5-yl]-3,6-dimethyl-6H-1,3,4-thiadiazin-2-one

5-[2-(4-imidazol-1-ylphenyl)-3H-benzimidazol-5-yl]-3,6-dimethyl-6H-1,3,4-thiadiazin-2-one (PubChem CID 143804870) has the molecular formula C21H18N6OS and a molecular weight of 402.48 g/mol. Its IUPAC name is 5-[2-(4-imidazol-1-ylphenyl)-3H-benzimidazol-5-yl]-3,6-dimethyl-6H-1,3,4-thiadiazin-2-one.

Molecular Properties

Compound Name5-[2-(4-imidazol-1-ylphenyl)-3H-benzimidazol-5-yl]-3,6-dimethyl-6H-1,3,4-thiadiazin-2-one
PubChem CID143804870
Molecular FormulaC21H18N6OS
Molecular Weight402.48 g/mol
Exact Mass402.13
IUPAC Name5-[2-(4-imidazol-1-ylphenyl)-3H-benzimidazol-5-yl]-3,6-dimethyl-6H-1,3,4-thiadiazin-2-one
SMILESCC1SC(=O)N(C)N=C1c1ccc2nc(-c3ccc(-n4ccnc4)cc3)[nH]c2c1
InChIInChI=1S/C21H18N6OS/c1-13-19(25-26(2)21(28)29-13)15-5-8-17-18(11-15)24-20(23-17)14-3-6-16(7-4-14)27-10-9-22-12-27/h3-13H,1-2H3,(H,23,24)
InChIKeyPLSHPKFPJNYMIK-UHFFFAOYSA-N
XLogP4.31
TPSA79.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-ethyl-2-(4-imidazol-1-ylphenyl)-5,7-dihydro-1H-pyrrolo[2,3-f]benzimidazol-6-one
CID 21272633
6-imidazol-1-yl-2-(2-methoxy-3-pyridinyl)-1H-benzimidazole
CID 10108323
3-(6-imidazol-1-yl-1H-benzimidazol-2-yl)-1H-indazole-6-carbonitrile
CID 135820118
3-(4-imidazol-1-ylphenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 3021729
1-[4-[3,5-bis(4-imidazol-1-ylphenyl)phenyl]phenyl]imidazole
CID 102142171
4-methyl-3-[2-[4-(trideuterio(113C)methoxy)phenyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one
CID 76974491
4-methyl-3-[2-[4-(trideuteriomethoxy)phenyl]-3H-benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one
CID 169445678
(4S)-3-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 6918916
3-(6-imidazol-1-yl-1H-benzimidazol-2-yl)-5-methoxy-1H-indazole
CID 135820320
6-imidazol-1-yl-2-(2-methoxy-4-methylsulfanylphenyl)-1H-benzimidazole
CID 10449675
5-(3,4-diaminophenyl)-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one;5-[2-(3-methoxyphenyl)-3H-benzimidazol-5-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one
CID 157387380
(1R,2R,6R,7R)-4-[2-[4-[6-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124775769

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-imidazol-1-ylphenyl)-3H-benzimidazol-5-yl]-3,6-dimethyl-6H-1,3,4-thiadiazin-2-one?
The IUPAC name of 5-[2-(4-imidazol-1-ylphenyl)-3H-benzimidazol-5-yl]-3,6-dimethyl-6H-1,3,4-thiadiazin-2-one (CID 143804870) is 5-[2-(4-imidazol-1-ylphenyl)-3H-benzimidazol-5-yl]-3,6-dimethyl-6H-1,3,4-thiadiazin-2-one.
What is the SMILES notation for 5-[2-(4-imidazol-1-ylphenyl)-3H-benzimidazol-5-yl]-3,6-dimethyl-6H-1,3,4-thiadiazin-2-one?
The canonical SMILES for 5-[2-(4-imidazol-1-ylphenyl)-3H-benzimidazol-5-yl]-3,6-dimethyl-6H-1,3,4-thiadiazin-2-one is CC1SC(=O)N(C)N=C1c1ccc2nc(-c3ccc(-n4ccnc4)cc3)[nH]c2c1.
What is the InChIKey of 5-[2-(4-imidazol-1-ylphenyl)-3H-benzimidazol-5-yl]-3,6-dimethyl-6H-1,3,4-thiadiazin-2-one?
The InChIKey is PLSHPKFPJNYMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6OS/c1-13-19(25-26(2)21(28)29-13)15-5-8-17-18(11-15)24-20(23-17)14-3-6-16(7-4-14)27-10-9-22-12-27/h3-13H,1-2H3,(H,23,24).
What are the key properties of 5-[2-(4-imidazol-1-ylphenyl)-3H-benzimidazol-5-yl]-3,6-dimethyl-6H-1,3,4-thiadiazin-2-one?
5-[2-(4-imidazol-1-ylphenyl)-3H-benzimidazol-5-yl]-3,6-dimethyl-6H-1,3,4-thiadiazin-2-one has a molecular weight of 402.48 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-imidazol-1-ylphenyl)-3H-benzimidazol-5-yl]-3,6-dimethyl-6H-1,3,4-thiadiazin-2-one is sourced from PubChem (CID 143804870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).