4-[6-[2-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienoxy]methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid

C22H19F3N4O3S — CID 162757379

IUPAC4-[6-[2-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienoxy]methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
SMILESCc1nc(CO/C(N)=C/C=C(\N)C(F)(F)F)sc1-c1cccc(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C22H19F3N4O3S/c1-12-20(33-19(28-12)11-32-18(27)10-9-17(26)22(23,24)25)16-4-2-3-15(29-16)13-5-7-14(8-6-13)21(30)31/h2-10H,11,26-27H2,1H3,(H,30,31)/b17-9-,18-10+
InChIKeyTWELZDXVIZMHSG-BUOZRGFLSA-N
MW476.48 g/mol
LogP4.60
Rot. Bonds7

About 4-[6-[2-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienoxy]methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid

4-[6-[2-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienoxy]methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid (PubChem CID 162757379) has the molecular formula C22H19F3N4O3S and a molecular weight of 476.48 g/mol. Its IUPAC name is 4-[6-[2-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienoxy]methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[6-[2-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienoxy]methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
PubChem CID162757379
Molecular FormulaC22H19F3N4O3S
Molecular Weight476.48 g/mol
Exact Mass476.11
IUPAC Name4-[6-[2-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienoxy]methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
SMILESCc1nc(CO/C(N)=C/C=C(\N)C(F)(F)F)sc1-c1cccc(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C22H19F3N4O3S/c1-12-20(33-19(28-12)11-32-18(27)10-9-17(26)22(23,24)25)16-4-2-3-15(29-16)13-5-7-14(8-6-13)21(30)31/h2-10H,11,26-27H2,1H3,(H,30,31)/b17-9-,18-10+
InChIKeyTWELZDXVIZMHSG-BUOZRGFLSA-N
XLogP4.60
TPSA124.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[6-[2-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienoxy]methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid with MolForge

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Related Compounds

US20230348450, Example 48
CID 166984039
US20230348450, Example 64
CID 162757109
US20230348450, Example 55
CID 162757265
US20230348450, Example 270
CID 162757030
US20230348450, Example 62
CID 162757110
4-{2-[4-(trifluoromethyl)pyridin-3-yl]-1,3-thiazol-4-yl}benzoic Acid
CID 22049684
4-[[5-Methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoic acid
CID 66939494
4-[[5-Methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid
CID 66939516
[4-(Methoxymethyl)-1,3-thiazol-2-yl] 4-(3,5-difluorophenyl)-6-methylpyridine-2-carboxylate
CID 91153232
4-[5-Cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]benzoic acid
CID 163208076
US20230348450, Example 41
CID 162757205
Methyl 2-(6-methoxycarbonyl-2-phenyl-3-pyridinyl)-1,3-thiazole-4-carboxylate
CID 11164059

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienoxy]methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The IUPAC name of 4-[6-[2-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienoxy]methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid (CID 162757379) is 4-[6-[2-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienoxy]methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[6-[2-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienoxy]methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 4-[6-[2-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienoxy]methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid is Cc1nc(CO/C(N)=C/C=C(\N)C(F)(F)F)sc1-c1cccc(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[6-[2-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienoxy]methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The InChIKey is TWELZDXVIZMHSG-BUOZRGFLSA-N. The full InChI is InChI=1S/C22H19F3N4O3S/c1-12-20(33-19(28-12)11-32-18(27)10-9-17(26)22(23,24)25)16-4-2-3-15(29-16)13-5-7-14(8-6-13)21(30)31/h2-10H,11,26-27H2,1H3,(H,30,31)/b17-9-,18-10+.
What are the key properties of 4-[6-[2-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienoxy]methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
4-[6-[2-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienoxy]methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid has a molecular weight of 476.48 g/mol, XLogP of 4.60, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienoxy]methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 162757379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).