2-[4-(4-chloro-3-fluorophenyl)-2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazol-5-yl]acetic acid

C18H15ClFN3O2S — CID 59384839

IUPAC2-[4-(4-chloro-3-fluorophenyl)-2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazol-5-yl]acetic acid
SMILESCN(C)c1ccc(-c2nc(-c3ccc(Cl)c(F)c3)c(CC(=O)O)s2)cn1
InChIInChI=1S/C18H15ClFN3O2S/c1-23(2)15-6-4-11(9-21-15)18-22-17(14(26-18)8-16(24)25)10-3-5-12(19)13(20)7-10/h3-7,9H,8H2,1-2H3,(H,24,25)
InChIKeyNXGIJQUNWGQWOY-UHFFFAOYSA-N
MW391.86 g/mol
LogP4.36
Rot. Bonds5

About 2-[4-(4-chloro-3-fluorophenyl)-2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazol-5-yl]acetic acid

2-[4-(4-chloro-3-fluorophenyl)-2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazol-5-yl]acetic acid (PubChem CID 59384839) has the molecular formula C18H15ClFN3O2S and a molecular weight of 391.86 g/mol. Its IUPAC name is 2-[4-(4-chloro-3-fluorophenyl)-2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-chloro-3-fluorophenyl)-2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazol-5-yl]acetic acid
PubChem CID59384839
Molecular FormulaC18H15ClFN3O2S
Molecular Weight391.86 g/mol
Exact Mass391.06
IUPAC Name2-[4-(4-chloro-3-fluorophenyl)-2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazol-5-yl]acetic acid
SMILESCN(C)c1ccc(-c2nc(-c3ccc(Cl)c(F)c3)c(CC(=O)O)s2)cn1
InChIInChI=1S/C18H15ClFN3O2S/c1-23(2)15-6-4-11(9-21-15)18-22-17(14(26-18)8-16(24)25)10-3-5-12(19)13(20)7-10/h3-7,9H,8H2,1-2H3,(H,24,25)
InChIKeyNXGIJQUNWGQWOY-UHFFFAOYSA-N
XLogP4.36
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-3-fluorophenyl)-2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-(4-chloro-3-fluorophenyl)-2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazol-5-yl]acetic acid (CID 59384839) is 2-[4-(4-chloro-3-fluorophenyl)-2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-chloro-3-fluorophenyl)-2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-(4-chloro-3-fluorophenyl)-2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazol-5-yl]acetic acid is CN(C)c1ccc(-c2nc(-c3ccc(Cl)c(F)c3)c(CC(=O)O)s2)cn1.
What is the InChIKey of 2-[4-(4-chloro-3-fluorophenyl)-2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazol-5-yl]acetic acid?
The InChIKey is NXGIJQUNWGQWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3O2S/c1-23(2)15-6-4-11(9-21-15)18-22-17(14(26-18)8-16(24)25)10-3-5-12(19)13(20)7-10/h3-7,9H,8H2,1-2H3,(H,24,25).
What are the key properties of 2-[4-(4-chloro-3-fluorophenyl)-2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazol-5-yl]acetic acid?
2-[4-(4-chloro-3-fluorophenyl)-2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazol-5-yl]acetic acid has a molecular weight of 391.86 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-3-fluorophenyl)-2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 59384839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).