2-[4-chloro-6-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid

C22H22ClF3N4O2S2 — CID 72735241

IUPAC2-[4-chloro-6-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid
SMILESCCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(C(F)(F)F)cc3)cs2)n1)C(=O)O
InChIInChI=1S/C22H22ClF3N4O2S2/c1-2-3-4-5-6-16(19(31)32)34-21-28-17(23)11-18(30-21)29-20-27-15(12-33-20)13-7-9-14(10-8-13)22(24,25)26/h7-12,16H,2-6H2,1H3,(H,31,32)(H,27,28,29,30)
InChIKeySBEGOPYNOFEYQY-UHFFFAOYSA-N
MW531.03 g/mol
LogP7.53
Rot. Bonds11

About 2-[4-chloro-6-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid

2-[4-chloro-6-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid (PubChem CID 72735241) has the molecular formula C22H22ClF3N4O2S2 and a molecular weight of 531.03 g/mol. Its IUPAC name is 2-[4-chloro-6-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid.

Molecular Properties

Compound Name2-[4-chloro-6-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid
PubChem CID72735241
Molecular FormulaC22H22ClF3N4O2S2
Molecular Weight531.03 g/mol
Exact Mass530.08
IUPAC Name2-[4-chloro-6-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid
SMILESCCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(C(F)(F)F)cc3)cs2)n1)C(=O)O
InChIInChI=1S/C22H22ClF3N4O2S2/c1-2-3-4-5-6-16(19(31)32)34-21-28-17(23)11-18(30-21)29-20-27-15(12-33-20)13-7-9-14(10-8-13)22(24,25)26/h7-12,16H,2-6H2,1H3,(H,31,32)(H,27,28,29,30)
InChIKeySBEGOPYNOFEYQY-UHFFFAOYSA-N
XLogP7.53
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.03
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid?
The IUPAC name of 2-[4-chloro-6-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid (CID 72735241) is 2-[4-chloro-6-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid.
What is the SMILES notation for 2-[4-chloro-6-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid?
The canonical SMILES for 2-[4-chloro-6-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid is CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(C(F)(F)F)cc3)cs2)n1)C(=O)O.
What is the InChIKey of 2-[4-chloro-6-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid?
The InChIKey is SBEGOPYNOFEYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N4O2S2/c1-2-3-4-5-6-16(19(31)32)34-21-28-17(23)11-18(30-21)29-20-27-15(12-33-20)13-7-9-14(10-8-13)22(24,25)26/h7-12,16H,2-6H2,1H3,(H,31,32)(H,27,28,29,30).
What are the key properties of 2-[4-chloro-6-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid?
2-[4-chloro-6-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid has a molecular weight of 531.03 g/mol, XLogP of 7.53, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid is sourced from PubChem (CID 72735241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).