2-[2-[(4-pyridin-3-ylphenyl)methoxy]-4H-pyrimidin-3-yl]-1,3-benzothiazole

C23H18N4OS — CID 173271634

IUPAC2-[2-[(4-pyridin-3-ylphenyl)methoxy]-4H-pyrimidin-3-yl]-1,3-benzothiazole
SMILESC1=CN=C(OCc2ccc(-c3cccnc3)cc2)N(c2nc3ccccc3s2)C1
InChIInChI=1S/C23H18N4OS/c1-2-7-21-20(6-1)26-23(29-21)27-14-4-13-25-22(27)28-16-17-8-10-18(11-9-17)19-5-3-12-24-15-19/h1-13,15H,14,16H2
InChIKeyUSGRVSAXQZXUIX-UHFFFAOYSA-N
MW398.49 g/mol
LogP5.26
Rot. Bonds4

About 2-[2-[(4-pyridin-3-ylphenyl)methoxy]-4H-pyrimidin-3-yl]-1,3-benzothiazole

2-[2-[(4-pyridin-3-ylphenyl)methoxy]-4H-pyrimidin-3-yl]-1,3-benzothiazole (PubChem CID 173271634) has the molecular formula C23H18N4OS and a molecular weight of 398.49 g/mol. Its IUPAC name is 2-[2-[(4-pyridin-3-ylphenyl)methoxy]-4H-pyrimidin-3-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-[(4-pyridin-3-ylphenyl)methoxy]-4H-pyrimidin-3-yl]-1,3-benzothiazole
PubChem CID173271634
Molecular FormulaC23H18N4OS
Molecular Weight398.49 g/mol
Exact Mass398.12
IUPAC Name2-[2-[(4-pyridin-3-ylphenyl)methoxy]-4H-pyrimidin-3-yl]-1,3-benzothiazole
SMILESC1=CN=C(OCc2ccc(-c3cccnc3)cc2)N(c2nc3ccccc3s2)C1
InChIInChI=1S/C23H18N4OS/c1-2-7-21-20(6-1)26-23(29-21)27-14-4-13-25-22(27)28-16-17-8-10-18(11-9-17)19-5-3-12-24-15-19/h1-13,15H,14,16H2
InChIKeyUSGRVSAXQZXUIX-UHFFFAOYSA-N
XLogP5.26
TPSA50.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.49
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-pyridin-3-ylphenyl)methoxy]-4H-pyrimidin-3-yl]-1,3-benzothiazole?
The IUPAC name of 2-[2-[(4-pyridin-3-ylphenyl)methoxy]-4H-pyrimidin-3-yl]-1,3-benzothiazole (CID 173271634) is 2-[2-[(4-pyridin-3-ylphenyl)methoxy]-4H-pyrimidin-3-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-[(4-pyridin-3-ylphenyl)methoxy]-4H-pyrimidin-3-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-[(4-pyridin-3-ylphenyl)methoxy]-4H-pyrimidin-3-yl]-1,3-benzothiazole is C1=CN=C(OCc2ccc(-c3cccnc3)cc2)N(c2nc3ccccc3s2)C1.
What is the InChIKey of 2-[2-[(4-pyridin-3-ylphenyl)methoxy]-4H-pyrimidin-3-yl]-1,3-benzothiazole?
The InChIKey is USGRVSAXQZXUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4OS/c1-2-7-21-20(6-1)26-23(29-21)27-14-4-13-25-22(27)28-16-17-8-10-18(11-9-17)19-5-3-12-24-15-19/h1-13,15H,14,16H2.
What are the key properties of 2-[2-[(4-pyridin-3-ylphenyl)methoxy]-4H-pyrimidin-3-yl]-1,3-benzothiazole?
2-[2-[(4-pyridin-3-ylphenyl)methoxy]-4H-pyrimidin-3-yl]-1,3-benzothiazole has a molecular weight of 398.49 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-pyridin-3-ylphenyl)methoxy]-4H-pyrimidin-3-yl]-1,3-benzothiazole is sourced from PubChem (CID 173271634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).