ethane;propan-2-one;2-[[4-propan-2-yl-5-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;prop-1-ene

C31H36F3N3O3S2 — CID 167489912

IUPACethane;propan-2-one;2-[[4-propan-2-yl-5-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;prop-1-ene
SMILESC=CC.CC.CC(C)=O.CC(C)c1nc(Nc2ncc(C(F)(F)F)cc2C(=O)O)sc1-c1ccc(-c2cccs2)cc1
InChIInChI=1S/C23H18F3N3O2S2.C3H6O.C3H6.C2H6/c1-12(2)18-19(14-7-5-13(6-8-14)17-4-3-9-32-17)33-22(28-18)29-20-16(21(30)31)10-15(11-27-20)23(24,25)26;1-3(2)4;1-3-2;1-2/h3-12H,1-2H3,(H,30,31)(H,27,28,29);1-2H3;3H,1H2,2H3;1-2H3
InChIKeyCGBJWTKGPFEXPU-UHFFFAOYSA-N
MW619.78 g/mol
LogP10.33
Rot. Bonds6

About ethane;propan-2-one;2-[[4-propan-2-yl-5-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;prop-1-ene

ethane;propan-2-one;2-[[4-propan-2-yl-5-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;prop-1-ene (PubChem CID 167489912) has the molecular formula C31H36F3N3O3S2 and a molecular weight of 619.78 g/mol. Its IUPAC name is ethane;propan-2-one;2-[[4-propan-2-yl-5-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;prop-1-ene.

Molecular Properties

Compound Nameethane;propan-2-one;2-[[4-propan-2-yl-5-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;prop-1-ene
PubChem CID167489912
Molecular FormulaC31H36F3N3O3S2
Molecular Weight619.78 g/mol
Exact Mass619.22
IUPAC Nameethane;propan-2-one;2-[[4-propan-2-yl-5-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;prop-1-ene
SMILESC=CC.CC.CC(C)=O.CC(C)c1nc(Nc2ncc(C(F)(F)F)cc2C(=O)O)sc1-c1ccc(-c2cccs2)cc1
InChIInChI=1S/C23H18F3N3O2S2.C3H6O.C3H6.C2H6/c1-12(2)18-19(14-7-5-13(6-8-14)17-4-3-9-32-17)33-22(28-18)29-20-16(21(30)31)10-15(11-27-20)23(24,25)26;1-3(2)4;1-3-2;1-2/h3-12H,1-2H3,(H,30,31)(H,27,28,29);1-2H3;3H,1H2,2H3;1-2H3
InChIKeyCGBJWTKGPFEXPU-UHFFFAOYSA-N
XLogP10.33
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.78
LogP ≤ 510.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethane;propan-2-one;2-[[4-propan-2-yl-5-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;prop-1-ene with MolForge

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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
6-[[4-Amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid
CID 11314872
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

Frequently Asked Questions

What is the IUPAC name of ethane;propan-2-one;2-[[4-propan-2-yl-5-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;prop-1-ene?
The IUPAC name of ethane;propan-2-one;2-[[4-propan-2-yl-5-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;prop-1-ene (CID 167489912) is ethane;propan-2-one;2-[[4-propan-2-yl-5-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;prop-1-ene.
What is the SMILES notation for ethane;propan-2-one;2-[[4-propan-2-yl-5-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;prop-1-ene?
The canonical SMILES for ethane;propan-2-one;2-[[4-propan-2-yl-5-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;prop-1-ene is C=CC.CC.CC(C)=O.CC(C)c1nc(Nc2ncc(C(F)(F)F)cc2C(=O)O)sc1-c1ccc(-c2cccs2)cc1.
What is the InChIKey of ethane;propan-2-one;2-[[4-propan-2-yl-5-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;prop-1-ene?
The InChIKey is CGBJWTKGPFEXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O2S2.C3H6O.C3H6.C2H6/c1-12(2)18-19(14-7-5-13(6-8-14)17-4-3-9-32-17)33-22(28-18)29-20-16(21(30)31)10-15(11-27-20)23(24,25)26;1-3(2)4;1-3-2;1-2/h3-12H,1-2H3,(H,30,31)(H,27,28,29);1-2H3;3H,1H2,2H3;1-2H3.
What are the key properties of ethane;propan-2-one;2-[[4-propan-2-yl-5-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;prop-1-ene?
ethane;propan-2-one;2-[[4-propan-2-yl-5-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;prop-1-ene has a molecular weight of 619.78 g/mol, XLogP of 10.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;propan-2-one;2-[[4-propan-2-yl-5-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;prop-1-ene is sourced from PubChem (CID 167489912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).