5-[2-(2-methoxyphenyl)-1-methylbenzimidazol-5-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one

C19H18N4O2S — CID 59569049

IUPAC5-[2-(2-methoxyphenyl)-1-methylbenzimidazol-5-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one
SMILESCOc1ccccc1-c1nc2cc(C3=NNC(=O)SC3C)ccc2n1C
InChIInChI=1S/C19H18N4O2S/c1-11-17(21-22-19(24)26-11)12-8-9-15-14(10-12)20-18(23(15)2)13-6-4-5-7-16(13)25-3/h4-11H,1-3H3,(H,22,24)
InChIKeyKNKIPBNOMDGUIB-UHFFFAOYSA-N
MW366.45 g/mol
LogP3.80
Rot. Bonds3

About 5-[2-(2-methoxyphenyl)-1-methylbenzimidazol-5-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one

5-[2-(2-methoxyphenyl)-1-methylbenzimidazol-5-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one (PubChem CID 59569049) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 5-[2-(2-methoxyphenyl)-1-methylbenzimidazol-5-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one.

Molecular Properties

Compound Name5-[2-(2-methoxyphenyl)-1-methylbenzimidazol-5-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one
PubChem CID59569049
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name5-[2-(2-methoxyphenyl)-1-methylbenzimidazol-5-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one
SMILESCOc1ccccc1-c1nc2cc(C3=NNC(=O)SC3C)ccc2n1C
InChIInChI=1S/C19H18N4O2S/c1-11-17(21-22-19(24)26-11)12-8-9-15-14(10-12)20-18(23(15)2)13-6-4-5-7-16(13)25-3/h4-11H,1-3H3,(H,22,24)
InChIKeyKNKIPBNOMDGUIB-UHFFFAOYSA-N
XLogP3.80
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-methoxyphenyl)-1-methylbenzimidazol-5-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one?
The IUPAC name of 5-[2-(2-methoxyphenyl)-1-methylbenzimidazol-5-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one (CID 59569049) is 5-[2-(2-methoxyphenyl)-1-methylbenzimidazol-5-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one.
What is the SMILES notation for 5-[2-(2-methoxyphenyl)-1-methylbenzimidazol-5-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one?
The canonical SMILES for 5-[2-(2-methoxyphenyl)-1-methylbenzimidazol-5-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one is COc1ccccc1-c1nc2cc(C3=NNC(=O)SC3C)ccc2n1C.
What is the InChIKey of 5-[2-(2-methoxyphenyl)-1-methylbenzimidazol-5-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one?
The InChIKey is KNKIPBNOMDGUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-11-17(21-22-19(24)26-11)12-8-9-15-14(10-12)20-18(23(15)2)13-6-4-5-7-16(13)25-3/h4-11H,1-3H3,(H,22,24).
What are the key properties of 5-[2-(2-methoxyphenyl)-1-methylbenzimidazol-5-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one?
5-[2-(2-methoxyphenyl)-1-methylbenzimidazol-5-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one has a molecular weight of 366.45 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-methoxyphenyl)-1-methylbenzimidazol-5-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one is sourced from PubChem (CID 59569049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).