formaldehyde;2-[[5-(2-methylpropyl)-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid

C25H22F3N3O3S2 — CID 156849049

IUPACformaldehyde;2-[[5-(2-methylpropyl)-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESC=O.CC(C)Cc1sc(Nc2ncc(C(F)(F)F)cc2C(=O)O)nc1-c1ccc(-c2cccs2)cc1
InChIInChI=1S/C24H20F3N3O2S2.CH2O/c1-13(2)10-19-20(15-7-5-14(6-8-15)18-4-3-9-33-18)29-23(34-19)30-21-17(22(31)32)11-16(12-28-21)24(25,26)27;1-2/h3-9,11-13H,10H2,1-2H3,(H,31,32)(H,28,29,30);1H2
InChIKeyJWCMGICQYODIIU-UHFFFAOYSA-N
MW533.60 g/mol
LogP7.41
Rot. Bonds7

About formaldehyde;2-[[5-(2-methylpropyl)-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid

formaldehyde;2-[[5-(2-methylpropyl)-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 156849049) has the molecular formula C25H22F3N3O3S2 and a molecular weight of 533.60 g/mol. Its IUPAC name is formaldehyde;2-[[5-(2-methylpropyl)-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Nameformaldehyde;2-[[5-(2-methylpropyl)-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID156849049
Molecular FormulaC25H22F3N3O3S2
Molecular Weight533.60 g/mol
Exact Mass533.11
IUPAC Nameformaldehyde;2-[[5-(2-methylpropyl)-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESC=O.CC(C)Cc1sc(Nc2ncc(C(F)(F)F)cc2C(=O)O)nc1-c1ccc(-c2cccs2)cc1
InChIInChI=1S/C24H20F3N3O2S2.CH2O/c1-13(2)10-19-20(15-7-5-14(6-8-15)18-4-3-9-33-18)29-23(34-19)30-21-17(22(31)32)11-16(12-28-21)24(25,26)27;1-2/h3-9,11-13H,10H2,1-2H3,(H,31,32)(H,28,29,30);1H2
InChIKeyJWCMGICQYODIIU-UHFFFAOYSA-N
XLogP7.41
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.60
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(1,3-Benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 156849058
2-[[4-(2,4-Dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 156849156
2-[[5-(2-Methylpropyl)-4-naphthalen-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 156849239
2-[[4-[4-Chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid
CID 156849327
2-[[4-[4-Chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 156850129
5-Bromo-6-isocyanato-3-methyl-1-[(4-methylphenyl)sulfonyl]-1h-indazole
CID 134147900
2-[[4-(3,4-Dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 156849120
2-[[4-(4-Methoxyphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 156849975
2-[2-[[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 43811692
5-[2,6-Difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(1,3-thiazol-2-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 25126164
6-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-3-carboxylic acid
CID 58643189
6-[3-[5-[[4-(3,4-Difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-3-carboxylic acid
CID 72379739

Frequently Asked Questions

What is the IUPAC name of formaldehyde;2-[[5-(2-methylpropyl)-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of formaldehyde;2-[[5-(2-methylpropyl)-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (CID 156849049) is formaldehyde;2-[[5-(2-methylpropyl)-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for formaldehyde;2-[[5-(2-methylpropyl)-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for formaldehyde;2-[[5-(2-methylpropyl)-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is C=O.CC(C)Cc1sc(Nc2ncc(C(F)(F)F)cc2C(=O)O)nc1-c1ccc(-c2cccs2)cc1.
What is the InChIKey of formaldehyde;2-[[5-(2-methylpropyl)-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is JWCMGICQYODIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O2S2.CH2O/c1-13(2)10-19-20(15-7-5-14(6-8-15)18-4-3-9-33-18)29-23(34-19)30-21-17(22(31)32)11-16(12-28-21)24(25,26)27;1-2/h3-9,11-13H,10H2,1-2H3,(H,31,32)(H,28,29,30);1H2.
What are the key properties of formaldehyde;2-[[5-(2-methylpropyl)-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
formaldehyde;2-[[5-(2-methylpropyl)-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 533.60 g/mol, XLogP of 7.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;2-[[5-(2-methylpropyl)-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 156849049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).