2-[[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]methyl]-1,3-oxazole-4-carboxylic acid

C25H21N5O4S — CID 70977654

IUPAC2-[[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]methyl]-1,3-oxazole-4-carboxylic acid
SMILESCc1nc(NC(C)c2cccc(OCc3nc(C(=O)O)co3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C25H21N5O4S/c1-14(16-4-3-5-18(8-16)33-12-24-30-21(11-34-24)25(31)32)27-23-10-20(28-15(2)29-23)17-6-7-19-22(9-17)35-13-26-19/h3-11,13-14H,12H2,1-2H3,(H,31,32)(H,27,28,29)
InChIKeyZUIQFSPDZICBSR-UHFFFAOYSA-N
MW487.54 g/mol
LogP5.50
Rot. Bonds8

About 2-[[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]methyl]-1,3-oxazole-4-carboxylic acid

2-[[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]methyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 70977654) has the molecular formula C25H21N5O4S and a molecular weight of 487.54 g/mol. Its IUPAC name is 2-[[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]methyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]methyl]-1,3-oxazole-4-carboxylic acid
PubChem CID70977654
Molecular FormulaC25H21N5O4S
Molecular Weight487.54 g/mol
Exact Mass487.13
IUPAC Name2-[[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]methyl]-1,3-oxazole-4-carboxylic acid
SMILESCc1nc(NC(C)c2cccc(OCc3nc(C(=O)O)co3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C25H21N5O4S/c1-14(16-4-3-5-18(8-16)33-12-24-30-21(11-34-24)25(31)32)27-23-10-20(28-15(2)29-23)17-6-7-19-22(9-17)35-13-26-19/h3-11,13-14H,12H2,1-2H3,(H,31,32)(H,27,28,29)
InChIKeyZUIQFSPDZICBSR-UHFFFAOYSA-N
XLogP5.50
TPSA123.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.54
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]methyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]methyl]-1,3-oxazole-4-carboxylic acid (CID 70977654) is 2-[[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]methyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]methyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]methyl]-1,3-oxazole-4-carboxylic acid is Cc1nc(NC(C)c2cccc(OCc3nc(C(=O)O)co3)c2)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of 2-[[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]methyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is ZUIQFSPDZICBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O4S/c1-14(16-4-3-5-18(8-16)33-12-24-30-21(11-34-24)25(31)32)27-23-10-20(28-15(2)29-23)17-6-7-19-22(9-17)35-13-26-19/h3-11,13-14H,12H2,1-2H3,(H,31,32)(H,27,28,29).
What are the key properties of 2-[[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]methyl]-1,3-oxazole-4-carboxylic acid?
2-[[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]methyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 487.54 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]methyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 70977654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).