3-[4-[1-(2,2-dimethylpropylamino)ethenyl]-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoic acid

C25H26FN3O3S — CID 143308782

IUPAC3-[4-[1-(2,2-dimethylpropylamino)ethenyl]-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoic acid
SMILESC=C(NCC(C)(C)C)c1ccc(-c2cc(C(=O)O)cc(F)c2C)c(C(=O)Nc2nccs2)c1
InChIInChI=1S/C25H26FN3O3S/c1-14-19(11-17(23(31)32)12-21(14)26)18-7-6-16(15(2)28-13-25(3,4)5)10-20(18)22(30)29-24-27-8-9-33-24/h6-12,28H,2,13H2,1,3-5H3,(H,31,32)(H,27,29,30)
InChIKeyWNRDNNMNAOBTAO-UHFFFAOYSA-N
MW467.57 g/mol
LogP5.81
Rot. Bonds7

About 3-[4-[1-(2,2-dimethylpropylamino)ethenyl]-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoic acid

3-[4-[1-(2,2-dimethylpropylamino)ethenyl]-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoic acid (PubChem CID 143308782) has the molecular formula C25H26FN3O3S and a molecular weight of 467.57 g/mol. Its IUPAC name is 3-[4-[1-(2,2-dimethylpropylamino)ethenyl]-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[4-[1-(2,2-dimethylpropylamino)ethenyl]-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoic acid
PubChem CID143308782
Molecular FormulaC25H26FN3O3S
Molecular Weight467.57 g/mol
Exact Mass467.17
IUPAC Name3-[4-[1-(2,2-dimethylpropylamino)ethenyl]-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoic acid
SMILESC=C(NCC(C)(C)C)c1ccc(-c2cc(C(=O)O)cc(F)c2C)c(C(=O)Nc2nccs2)c1
InChIInChI=1S/C25H26FN3O3S/c1-14-19(11-17(23(31)32)12-21(14)26)18-7-6-16(15(2)28-13-25(3,4)5)10-20(18)22(30)29-24-27-8-9-33-24/h6-12,28H,2,13H2,1,3-5H3,(H,31,32)(H,27,29,30)
InChIKeyWNRDNNMNAOBTAO-UHFFFAOYSA-N
XLogP5.81
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[4-[1-(2,2-dimethylpropylamino)ethenyl]-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoic acid with MolForge

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Related Compounds

N-(5-(3-(1-acetylpiperazine-4-carbonyl)-4,5-dimethylbenzylthio)thiazol-2-yl)-4-(hydroxymethyl)benzamide
CID 44410676
2-(1,3-Thiazol-2-ylcarbamoyl)benzoic acid
CID 315800
methyl 2-[(E)-3-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoyl]benzoate
CID 10046032
2'-(Thiazol-2-ylcarbamoyl)-biphenyl-2-carboxylic acid
CID 713339
2-[(E)-3-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoyl]benzoic acid
CID 10452249
3-({[1,3-dioxo-2-(1,3-thiazol-2-yl)-2,3-dihydro-1H-isoindol-5-yl]carbonyl}amino)benzoic acid
CID 2835789
2-Fluoro-6-(1,3-thiazol-2-ylcarbamoyl)benzoic acid
CID 177643235
2'-{[4-(1,3-Thiazol-2-ylcarbamoyl)phenyl]carbamoyl}biphenyl-2-carboxylic acid
CID 1252566
5-Methyl-2-(1,3-thiazol-2-ylcarbamoyl)benzoic acid
CID 177641329
3-(1,3-Thiazol-2-ylcarbamoyl)naphthalene-2-carboxylic acid
CID 177645705
(1-oxo-3,3-diphenylisochroman-6-yl)-N-(1,3-thiazol-2-yl)carboxamide
CID 17015155
4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(2,2-dimethylpropyl)-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide
CID 12002256

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(2,2-dimethylpropylamino)ethenyl]-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoic acid?
The IUPAC name of 3-[4-[1-(2,2-dimethylpropylamino)ethenyl]-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoic acid (CID 143308782) is 3-[4-[1-(2,2-dimethylpropylamino)ethenyl]-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoic acid.
What is the SMILES notation for 3-[4-[1-(2,2-dimethylpropylamino)ethenyl]-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoic acid?
The canonical SMILES for 3-[4-[1-(2,2-dimethylpropylamino)ethenyl]-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoic acid is C=C(NCC(C)(C)C)c1ccc(-c2cc(C(=O)O)cc(F)c2C)c(C(=O)Nc2nccs2)c1.
What is the InChIKey of 3-[4-[1-(2,2-dimethylpropylamino)ethenyl]-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoic acid?
The InChIKey is WNRDNNMNAOBTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3S/c1-14-19(11-17(23(31)32)12-21(14)26)18-7-6-16(15(2)28-13-25(3,4)5)10-20(18)22(30)29-24-27-8-9-33-24/h6-12,28H,2,13H2,1,3-5H3,(H,31,32)(H,27,29,30).
What are the key properties of 3-[4-[1-(2,2-dimethylpropylamino)ethenyl]-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoic acid?
3-[4-[1-(2,2-dimethylpropylamino)ethenyl]-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoic acid has a molecular weight of 467.57 g/mol, XLogP of 5.81, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(2,2-dimethylpropylamino)ethenyl]-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoic acid is sourced from PubChem (CID 143308782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).