2-[3-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C26H18FN3O3S — CID 22224886

IUPAC2-[3-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2cccc(C3=Nc4ccc(-c5ccc(F)cc5)cc4NC(=O)C3)c2)sc1C(=O)O
InChIInChI=1S/C26H18FN3O3S/c1-14-24(26(32)33)34-25(28-14)18-4-2-3-17(11-18)21-13-23(31)30-22-12-16(7-10-20(22)29-21)15-5-8-19(27)9-6-15/h2-12H,13H2,1H3,(H,30,31)(H,32,33)
InChIKeySTEQKGVXHKTKDW-UHFFFAOYSA-N
MW471.51 g/mol
LogP6.09
Rot. Bonds4

About 2-[3-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[3-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 22224886) has the molecular formula C26H18FN3O3S and a molecular weight of 471.51 g/mol. Its IUPAC name is 2-[3-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID22224886
Molecular FormulaC26H18FN3O3S
Molecular Weight471.51 g/mol
Exact Mass471.11
IUPAC Name2-[3-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2cccc(C3=Nc4ccc(-c5ccc(F)cc5)cc4NC(=O)C3)c2)sc1C(=O)O
InChIInChI=1S/C26H18FN3O3S/c1-14-24(26(32)33)34-25(28-14)18-4-2-3-17(11-18)21-13-23(31)30-22-12-16(7-10-20(22)29-21)15-5-8-19(27)9-6-15/h2-12H,13H2,1H3,(H,30,31)(H,32,33)
InChIKeySTEQKGVXHKTKDW-UHFFFAOYSA-N
XLogP6.09
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid with MolForge

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Related Compounds

8-fluoro-4-[3-(6-methyl-3-pyridinyl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317818
3-[8-(4-methylphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
CID 22224626
2-(3-aminophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 58326660
3-[8-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
CID 22224678
2-(3-chloro-4-methylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 106817940
2-[3-[(dimethylamino)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 39161045
[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 46827513
4-methyl-N-[(E)-1-(2-oxo-1,3-dihydroindol-5-yl)ethylideneamino]-2-phenyl-1,3-thiazole-5-carboxamide
CID 97002830
4-[3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]-8-pyrrol-1-yl-1,3-dihydro-1,5-benzodiazepin-2-one
CID 18548838
N-(3-amino-3-oxopropyl)-2-(3-chlorophenyl)-N-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 99163895
4-(3-pyridin-3-ylphenyl)-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317822
2-(3-amino-4-phenoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 151518393

Frequently Asked Questions

What is the IUPAC name of 2-[3-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[3-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 22224886) is 2-[3-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[3-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2cccc(C3=Nc4ccc(-c5ccc(F)cc5)cc4NC(=O)C3)c2)sc1C(=O)O.
What is the InChIKey of 2-[3-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is STEQKGVXHKTKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN3O3S/c1-14-24(26(32)33)34-25(28-14)18-4-2-3-17(11-18)21-13-23(31)30-22-12-16(7-10-20(22)29-21)15-5-8-19(27)9-6-15/h2-12H,13H2,1H3,(H,30,31)(H,32,33).
What are the key properties of 2-[3-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[3-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 471.51 g/mol, XLogP of 6.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 22224886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).