2-[4-(4-chloro-3-fluorophenyl)-2-[2-(dimethylamino)pyrimidin-5-yl]-1,3-thiazol-5-yl]acetic acid

C17H14ClFN4O2S — CID 59384891

IUPAC2-[4-(4-chloro-3-fluorophenyl)-2-[2-(dimethylamino)pyrimidin-5-yl]-1,3-thiazol-5-yl]acetic acid
SMILESCN(C)c1ncc(-c2nc(-c3ccc(Cl)c(F)c3)c(CC(=O)O)s2)cn1
InChIInChI=1S/C17H14ClFN4O2S/c1-23(2)17-20-7-10(8-21-17)16-22-15(13(26-16)6-14(24)25)9-3-4-11(18)12(19)5-9/h3-5,7-8H,6H2,1-2H3,(H,24,25)
InChIKeyWIPGOFLVAWWHBY-UHFFFAOYSA-N
MW392.84 g/mol
LogP3.75
Rot. Bonds5

About 2-[4-(4-chloro-3-fluorophenyl)-2-[2-(dimethylamino)pyrimidin-5-yl]-1,3-thiazol-5-yl]acetic acid

2-[4-(4-chloro-3-fluorophenyl)-2-[2-(dimethylamino)pyrimidin-5-yl]-1,3-thiazol-5-yl]acetic acid (PubChem CID 59384891) has the molecular formula C17H14ClFN4O2S and a molecular weight of 392.84 g/mol. Its IUPAC name is 2-[4-(4-chloro-3-fluorophenyl)-2-[2-(dimethylamino)pyrimidin-5-yl]-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-chloro-3-fluorophenyl)-2-[2-(dimethylamino)pyrimidin-5-yl]-1,3-thiazol-5-yl]acetic acid
PubChem CID59384891
Molecular FormulaC17H14ClFN4O2S
Molecular Weight392.84 g/mol
Exact Mass392.05
IUPAC Name2-[4-(4-chloro-3-fluorophenyl)-2-[2-(dimethylamino)pyrimidin-5-yl]-1,3-thiazol-5-yl]acetic acid
SMILESCN(C)c1ncc(-c2nc(-c3ccc(Cl)c(F)c3)c(CC(=O)O)s2)cn1
InChIInChI=1S/C17H14ClFN4O2S/c1-23(2)17-20-7-10(8-21-17)16-22-15(13(26-16)6-14(24)25)9-3-4-11(18)12(19)5-9/h3-5,7-8H,6H2,1-2H3,(H,24,25)
InChIKeyWIPGOFLVAWWHBY-UHFFFAOYSA-N
XLogP3.75
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-3-fluorophenyl)-2-[2-(dimethylamino)pyrimidin-5-yl]-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-(4-chloro-3-fluorophenyl)-2-[2-(dimethylamino)pyrimidin-5-yl]-1,3-thiazol-5-yl]acetic acid (CID 59384891) is 2-[4-(4-chloro-3-fluorophenyl)-2-[2-(dimethylamino)pyrimidin-5-yl]-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-chloro-3-fluorophenyl)-2-[2-(dimethylamino)pyrimidin-5-yl]-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-(4-chloro-3-fluorophenyl)-2-[2-(dimethylamino)pyrimidin-5-yl]-1,3-thiazol-5-yl]acetic acid is CN(C)c1ncc(-c2nc(-c3ccc(Cl)c(F)c3)c(CC(=O)O)s2)cn1.
What is the InChIKey of 2-[4-(4-chloro-3-fluorophenyl)-2-[2-(dimethylamino)pyrimidin-5-yl]-1,3-thiazol-5-yl]acetic acid?
The InChIKey is WIPGOFLVAWWHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4O2S/c1-23(2)17-20-7-10(8-21-17)16-22-15(13(26-16)6-14(24)25)9-3-4-11(18)12(19)5-9/h3-5,7-8H,6H2,1-2H3,(H,24,25).
What are the key properties of 2-[4-(4-chloro-3-fluorophenyl)-2-[2-(dimethylamino)pyrimidin-5-yl]-1,3-thiazol-5-yl]acetic acid?
2-[4-(4-chloro-3-fluorophenyl)-2-[2-(dimethylamino)pyrimidin-5-yl]-1,3-thiazol-5-yl]acetic acid has a molecular weight of 392.84 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-3-fluorophenyl)-2-[2-(dimethylamino)pyrimidin-5-yl]-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 59384891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).