ethyl 2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]acetate

C21H19FN4O3S — CID 91472582

IUPACethyl 2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]acetate
SMILESCCOC(=O)CN1N=C(c2ccc3c(c2)nc(-c2cccc(F)c2)n3C)CSC1=O
InChIInChI=1S/C21H19FN4O3S/c1-3-29-19(27)11-26-21(28)30-12-17(24-26)13-7-8-18-16(10-13)23-20(25(18)2)14-5-4-6-15(22)9-14/h4-10H,3,11-12H2,1-2H3
InChIKeyDQLFSQPXDZCVRX-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.82
Rot. Bonds5

About ethyl 2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]acetate

ethyl 2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]acetate (PubChem CID 91472582) has the molecular formula C21H19FN4O3S and a molecular weight of 426.47 g/mol. Its IUPAC name is ethyl 2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]acetate
PubChem CID91472582
Molecular FormulaC21H19FN4O3S
Molecular Weight426.47 g/mol
Exact Mass426.12
IUPAC Nameethyl 2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]acetate
SMILESCCOC(=O)CN1N=C(c2ccc3c(c2)nc(-c2cccc(F)c2)n3C)CSC1=O
InChIInChI=1S/C21H19FN4O3S/c1-3-29-19(27)11-26-21(28)30-12-17(24-26)13-7-8-18-16(10-13)23-20(25(18)2)14-5-4-6-15(22)9-14/h4-10H,3,11-12H2,1-2H3
InChIKeyDQLFSQPXDZCVRX-UHFFFAOYSA-N
XLogP3.82
TPSA76.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]acetate?
The IUPAC name of ethyl 2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]acetate (CID 91472582) is ethyl 2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]acetate is CCOC(=O)CN1N=C(c2ccc3c(c2)nc(-c2cccc(F)c2)n3C)CSC1=O.
What is the InChIKey of ethyl 2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]acetate?
The InChIKey is DQLFSQPXDZCVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3S/c1-3-29-19(27)11-26-21(28)30-12-17(24-26)13-7-8-18-16(10-13)23-20(25(18)2)14-5-4-6-15(22)9-14/h4-10H,3,11-12H2,1-2H3.
What are the key properties of ethyl 2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]acetate?
ethyl 2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]acetate has a molecular weight of 426.47 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]acetate is sourced from PubChem (CID 91472582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).