1-[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]azetidine-3-carboxylic acid

C23H18N4O3S — CID 164706690

IUPAC1-[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(c2nc(-c3ccc(Oc4ccccc4)cc3)c(-c3cncnc3)s2)C1
InChIInChI=1S/C23H18N4O3S/c28-22(29)17-12-27(13-17)23-26-20(21(31-23)16-10-24-14-25-11-16)15-6-8-19(9-7-15)30-18-4-2-1-3-5-18/h1-11,14,17H,12-13H2,(H,28,29)
InChIKeyUHILMBDAJSCFKZ-UHFFFAOYSA-N
MW430.49 g/mol
LogP4.58
Rot. Bonds6

About 1-[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]azetidine-3-carboxylic acid

1-[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]azetidine-3-carboxylic acid (PubChem CID 164706690) has the molecular formula C23H18N4O3S and a molecular weight of 430.49 g/mol. Its IUPAC name is 1-[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]azetidine-3-carboxylic acid
PubChem CID164706690
Molecular FormulaC23H18N4O3S
Molecular Weight430.49 g/mol
Exact Mass430.11
IUPAC Name1-[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(c2nc(-c3ccc(Oc4ccccc4)cc3)c(-c3cncnc3)s2)C1
InChIInChI=1S/C23H18N4O3S/c28-22(29)17-12-27(13-17)23-26-20(21(31-23)16-10-24-14-25-11-16)15-6-8-19(9-7-15)30-18-4-2-1-3-5-18/h1-11,14,17H,12-13H2,(H,28,29)
InChIKeyUHILMBDAJSCFKZ-UHFFFAOYSA-N
XLogP4.58
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]azetidine-3-carboxylic acid (CID 164706690) is 1-[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]azetidine-3-carboxylic acid is O=C(O)C1CN(c2nc(-c3ccc(Oc4ccccc4)cc3)c(-c3cncnc3)s2)C1.
What is the InChIKey of 1-[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]azetidine-3-carboxylic acid?
The InChIKey is UHILMBDAJSCFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O3S/c28-22(29)17-12-27(13-17)23-26-20(21(31-23)16-10-24-14-25-11-16)15-6-8-19(9-7-15)30-18-4-2-1-3-5-18/h1-11,14,17H,12-13H2,(H,28,29).
What are the key properties of 1-[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]azetidine-3-carboxylic acid?
1-[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]azetidine-3-carboxylic acid has a molecular weight of 430.49 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-phenoxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]azetidine-3-carboxylic acid is sourced from PubChem (CID 164706690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).