2-[4-(5-chlorothiophen-2-yl)-2-[2-(dimethylamino)pyrimidin-5-yl]-1,3-oxazol-5-yl]acetic acid

C15H13ClN4O3S — CID 59384944

IUPAC2-[4-(5-chlorothiophen-2-yl)-2-[2-(dimethylamino)pyrimidin-5-yl]-1,3-oxazol-5-yl]acetic acid
SMILESCN(C)c1ncc(-c2nc(-c3ccc(Cl)s3)c(CC(=O)O)o2)cn1
InChIInChI=1S/C15H13ClN4O3S/c1-20(2)15-17-6-8(7-18-15)14-19-13(9(23-14)5-12(21)22)10-3-4-11(16)24-10/h3-4,6-7H,5H2,1-2H3,(H,21,22)
InChIKeyGNBXRNUSGWCFRP-UHFFFAOYSA-N
MW364.81 g/mol
LogP3.21
Rot. Bonds5

About 2-[4-(5-chlorothiophen-2-yl)-2-[2-(dimethylamino)pyrimidin-5-yl]-1,3-oxazol-5-yl]acetic acid

2-[4-(5-chlorothiophen-2-yl)-2-[2-(dimethylamino)pyrimidin-5-yl]-1,3-oxazol-5-yl]acetic acid (PubChem CID 59384944) has the molecular formula C15H13ClN4O3S and a molecular weight of 364.81 g/mol. Its IUPAC name is 2-[4-(5-chlorothiophen-2-yl)-2-[2-(dimethylamino)pyrimidin-5-yl]-1,3-oxazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(5-chlorothiophen-2-yl)-2-[2-(dimethylamino)pyrimidin-5-yl]-1,3-oxazol-5-yl]acetic acid
PubChem CID59384944
Molecular FormulaC15H13ClN4O3S
Molecular Weight364.81 g/mol
Exact Mass364.04
IUPAC Name2-[4-(5-chlorothiophen-2-yl)-2-[2-(dimethylamino)pyrimidin-5-yl]-1,3-oxazol-5-yl]acetic acid
SMILESCN(C)c1ncc(-c2nc(-c3ccc(Cl)s3)c(CC(=O)O)o2)cn1
InChIInChI=1S/C15H13ClN4O3S/c1-20(2)15-17-6-8(7-18-15)14-19-13(9(23-14)5-12(21)22)10-3-4-11(16)24-10/h3-4,6-7H,5H2,1-2H3,(H,21,22)
InChIKeyGNBXRNUSGWCFRP-UHFFFAOYSA-N
XLogP3.21
TPSA92.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.81
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chlorothiophen-2-yl)-2-[2-(dimethylamino)pyrimidin-5-yl]-1,3-oxazol-5-yl]acetic acid?
The IUPAC name of 2-[4-(5-chlorothiophen-2-yl)-2-[2-(dimethylamino)pyrimidin-5-yl]-1,3-oxazol-5-yl]acetic acid (CID 59384944) is 2-[4-(5-chlorothiophen-2-yl)-2-[2-(dimethylamino)pyrimidin-5-yl]-1,3-oxazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(5-chlorothiophen-2-yl)-2-[2-(dimethylamino)pyrimidin-5-yl]-1,3-oxazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-(5-chlorothiophen-2-yl)-2-[2-(dimethylamino)pyrimidin-5-yl]-1,3-oxazol-5-yl]acetic acid is CN(C)c1ncc(-c2nc(-c3ccc(Cl)s3)c(CC(=O)O)o2)cn1.
What is the InChIKey of 2-[4-(5-chlorothiophen-2-yl)-2-[2-(dimethylamino)pyrimidin-5-yl]-1,3-oxazol-5-yl]acetic acid?
The InChIKey is GNBXRNUSGWCFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O3S/c1-20(2)15-17-6-8(7-18-15)14-19-13(9(23-14)5-12(21)22)10-3-4-11(16)24-10/h3-4,6-7H,5H2,1-2H3,(H,21,22).
What are the key properties of 2-[4-(5-chlorothiophen-2-yl)-2-[2-(dimethylamino)pyrimidin-5-yl]-1,3-oxazol-5-yl]acetic acid?
2-[4-(5-chlorothiophen-2-yl)-2-[2-(dimethylamino)pyrimidin-5-yl]-1,3-oxazol-5-yl]acetic acid has a molecular weight of 364.81 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chlorothiophen-2-yl)-2-[2-(dimethylamino)pyrimidin-5-yl]-1,3-oxazol-5-yl]acetic acid is sourced from PubChem (CID 59384944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).