2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-6-methyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]butanoic acid

C22H21FN4O3S — CID 68715914

IUPAC2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-6-methyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]butanoic acid
SMILESCCC(C(=O)O)N1N=C(c2ccc3c(c2)nc(-c2cccc(F)c2)n3C)C(C)SC1=O
InChIInChI=1S/C22H21FN4O3S/c1-4-17(21(28)29)27-22(30)31-12(2)19(25-27)13-8-9-18-16(11-13)24-20(26(18)3)14-6-5-7-15(23)10-14/h5-12,17H,4H2,1-3H3,(H,28,29)
InChIKeyVEJQSGOPNJGYMZ-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.50
Rot. Bonds5

About 2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-6-methyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]butanoic acid

2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-6-methyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]butanoic acid (PubChem CID 68715914) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-6-methyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]butanoic acid.

Molecular Properties

Compound Name2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-6-methyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]butanoic acid
PubChem CID68715914
Molecular FormulaC22H21FN4O3S
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC Name2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-6-methyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]butanoic acid
SMILESCCC(C(=O)O)N1N=C(c2ccc3c(c2)nc(-c2cccc(F)c2)n3C)C(C)SC1=O
InChIInChI=1S/C22H21FN4O3S/c1-4-17(21(28)29)27-22(30)31-12(2)19(25-27)13-8-9-18-16(11-13)24-20(26(18)3)14-6-5-7-15(23)10-14/h5-12,17H,4H2,1-3H3,(H,28,29)
InChIKeyVEJQSGOPNJGYMZ-UHFFFAOYSA-N
XLogP4.50
TPSA87.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-6-methyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-6-methyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]carbamate
CID 59569058
3,6-dimethyl-5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one
CID 68643745
3-benzyl-6-methyl-5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one
CID 68643754
ethyl 2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]acetate
CID 91472582
5-chloro-2-(3-fluorophenyl)-1-methylbenzimidazole
CID 47272714
2-(3-fluorophenyl)-1-methylbenzimidazole-5-carbonitrile
CID 65034830
2-[2-(3-fluorophenyl)-1-propylbenzimidazol-5-yl]acetic acid
CID 94742947
3-(2-aminoethyl)-5-[1-ethyl-2-(3-fluorophenyl)benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one
CID 68643904
2-amino-4-(5-fluoro-1-methylbenzimidazol-2-yl)phenol
CID 136872083
2-methyl-N-[2-[5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]propanamide
CID 68643808
2-amino-N-[5-(5-fluoro-1-methylbenzimidazol-2-yl)-2-methylphenyl]pentanamide
CID 119891017
5-[2-(2-methoxyphenyl)-1-methylbenzimidazol-5-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one
CID 59569049

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-6-methyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]butanoic acid?
The IUPAC name of 2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-6-methyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]butanoic acid (CID 68715914) is 2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-6-methyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]butanoic acid.
What is the SMILES notation for 2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-6-methyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]butanoic acid?
The canonical SMILES for 2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-6-methyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]butanoic acid is CCC(C(=O)O)N1N=C(c2ccc3c(c2)nc(-c2cccc(F)c2)n3C)C(C)SC1=O.
What is the InChIKey of 2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-6-methyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]butanoic acid?
The InChIKey is VEJQSGOPNJGYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3S/c1-4-17(21(28)29)27-22(30)31-12(2)19(25-27)13-8-9-18-16(11-13)24-20(26(18)3)14-6-5-7-15(23)10-14/h5-12,17H,4H2,1-3H3,(H,28,29).
What are the key properties of 2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-6-methyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]butanoic acid?
2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-6-methyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]butanoic acid has a molecular weight of 440.50 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-6-methyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]butanoic acid is sourced from PubChem (CID 68715914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).