2-[4-(4-chlorophenoxy)-6-methoxypyrimidin-2-yl]-3H-1,2-benzothiazole 1-oxide

C18H14ClN3O3S — CID 134341040

IUPAC2-[4-(4-chlorophenoxy)-6-methoxypyrimidin-2-yl]-3H-1,2-benzothiazole 1-oxide
SMILESCOc1cc(Oc2ccc(Cl)cc2)nc(N2Cc3ccccc3S2=O)n1
InChIInChI=1S/C18H14ClN3O3S/c1-24-16-10-17(25-14-8-6-13(19)7-9-14)21-18(20-16)22-11-12-4-2-3-5-15(12)26(22)23/h2-10H,11H2,1H3
InChIKeyKQKPSXXAHKHPQA-UHFFFAOYSA-N
MW387.85 g/mol
LogP3.97
Rot. Bonds4

About 2-[4-(4-chlorophenoxy)-6-methoxypyrimidin-2-yl]-3H-1,2-benzothiazole 1-oxide

2-[4-(4-chlorophenoxy)-6-methoxypyrimidin-2-yl]-3H-1,2-benzothiazole 1-oxide (PubChem CID 134341040) has the molecular formula C18H14ClN3O3S and a molecular weight of 387.85 g/mol. Its IUPAC name is 2-[4-(4-chlorophenoxy)-6-methoxypyrimidin-2-yl]-3H-1,2-benzothiazole 1-oxide.

Molecular Properties

Compound Name2-[4-(4-chlorophenoxy)-6-methoxypyrimidin-2-yl]-3H-1,2-benzothiazole 1-oxide
PubChem CID134341040
Molecular FormulaC18H14ClN3O3S
Molecular Weight387.85 g/mol
Exact Mass387.04
IUPAC Name2-[4-(4-chlorophenoxy)-6-methoxypyrimidin-2-yl]-3H-1,2-benzothiazole 1-oxide
SMILESCOc1cc(Oc2ccc(Cl)cc2)nc(N2Cc3ccccc3S2=O)n1
InChIInChI=1S/C18H14ClN3O3S/c1-24-16-10-17(25-14-8-6-13(19)7-9-14)21-18(20-16)22-11-12-4-2-3-5-15(12)26(22)23/h2-10H,11H2,1H3
InChIKeyKQKPSXXAHKHPQA-UHFFFAOYSA-N
XLogP3.97
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.85
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenoxy)-6-methoxypyrimidin-2-yl]-3H-1,2-benzothiazole 1-oxide?
The IUPAC name of 2-[4-(4-chlorophenoxy)-6-methoxypyrimidin-2-yl]-3H-1,2-benzothiazole 1-oxide (CID 134341040) is 2-[4-(4-chlorophenoxy)-6-methoxypyrimidin-2-yl]-3H-1,2-benzothiazole 1-oxide.
What is the SMILES notation for 2-[4-(4-chlorophenoxy)-6-methoxypyrimidin-2-yl]-3H-1,2-benzothiazole 1-oxide?
The canonical SMILES for 2-[4-(4-chlorophenoxy)-6-methoxypyrimidin-2-yl]-3H-1,2-benzothiazole 1-oxide is COc1cc(Oc2ccc(Cl)cc2)nc(N2Cc3ccccc3S2=O)n1.
What is the InChIKey of 2-[4-(4-chlorophenoxy)-6-methoxypyrimidin-2-yl]-3H-1,2-benzothiazole 1-oxide?
The InChIKey is KQKPSXXAHKHPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O3S/c1-24-16-10-17(25-14-8-6-13(19)7-9-14)21-18(20-16)22-11-12-4-2-3-5-15(12)26(22)23/h2-10H,11H2,1H3.
What are the key properties of 2-[4-(4-chlorophenoxy)-6-methoxypyrimidin-2-yl]-3H-1,2-benzothiazole 1-oxide?
2-[4-(4-chlorophenoxy)-6-methoxypyrimidin-2-yl]-3H-1,2-benzothiazole 1-oxide has a molecular weight of 387.85 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenoxy)-6-methoxypyrimidin-2-yl]-3H-1,2-benzothiazole 1-oxide is sourced from PubChem (CID 134341040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).