2-[4-(3,3-difluorocyclobutyl)oxy-6-methylpyrimidin-2-yl]-3H-1,2-benzothiazole 1,1-dioxide

C16H15F2N3O3S — CID 138743016

IUPAC2-[4-(3,3-difluorocyclobutyl)oxy-6-methylpyrimidin-2-yl]-3H-1,2-benzothiazole 1,1-dioxide
SMILESCc1cc(OC2CC(F)(F)C2)nc(N2Cc3ccccc3S2(=O)=O)n1
InChIInChI=1S/C16H15F2N3O3S/c1-10-6-14(24-12-7-16(17,18)8-12)20-15(19-10)21-9-11-4-2-3-5-13(11)25(21,22)23/h2-6,12H,7-9H2,1H3
InChIKeyRQGLTPFKVHYFMQ-UHFFFAOYSA-N
MW367.38 g/mol
LogP2.67
Rot. Bonds3

About 2-[4-(3,3-difluorocyclobutyl)oxy-6-methylpyrimidin-2-yl]-3H-1,2-benzothiazole 1,1-dioxide

2-[4-(3,3-difluorocyclobutyl)oxy-6-methylpyrimidin-2-yl]-3H-1,2-benzothiazole 1,1-dioxide (PubChem CID 138743016) has the molecular formula C16H15F2N3O3S and a molecular weight of 367.38 g/mol. Its IUPAC name is 2-[4-(3,3-difluorocyclobutyl)oxy-6-methylpyrimidin-2-yl]-3H-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name2-[4-(3,3-difluorocyclobutyl)oxy-6-methylpyrimidin-2-yl]-3H-1,2-benzothiazole 1,1-dioxide
PubChem CID138743016
Molecular FormulaC16H15F2N3O3S
Molecular Weight367.38 g/mol
Exact Mass367.08
IUPAC Name2-[4-(3,3-difluorocyclobutyl)oxy-6-methylpyrimidin-2-yl]-3H-1,2-benzothiazole 1,1-dioxide
SMILESCc1cc(OC2CC(F)(F)C2)nc(N2Cc3ccccc3S2(=O)=O)n1
InChIInChI=1S/C16H15F2N3O3S/c1-10-6-14(24-12-7-16(17,18)8-12)20-15(19-10)21-9-11-4-2-3-5-13(11)25(21,22)23/h2-6,12H,7-9H2,1H3
InChIKeyRQGLTPFKVHYFMQ-UHFFFAOYSA-N
XLogP2.67
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3-difluorocyclobutyl)oxy-6-methylpyrimidin-2-yl]-3H-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 2-[4-(3,3-difluorocyclobutyl)oxy-6-methylpyrimidin-2-yl]-3H-1,2-benzothiazole 1,1-dioxide (CID 138743016) is 2-[4-(3,3-difluorocyclobutyl)oxy-6-methylpyrimidin-2-yl]-3H-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 2-[4-(3,3-difluorocyclobutyl)oxy-6-methylpyrimidin-2-yl]-3H-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 2-[4-(3,3-difluorocyclobutyl)oxy-6-methylpyrimidin-2-yl]-3H-1,2-benzothiazole 1,1-dioxide is Cc1cc(OC2CC(F)(F)C2)nc(N2Cc3ccccc3S2(=O)=O)n1.
What is the InChIKey of 2-[4-(3,3-difluorocyclobutyl)oxy-6-methylpyrimidin-2-yl]-3H-1,2-benzothiazole 1,1-dioxide?
The InChIKey is RQGLTPFKVHYFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N3O3S/c1-10-6-14(24-12-7-16(17,18)8-12)20-15(19-10)21-9-11-4-2-3-5-13(11)25(21,22)23/h2-6,12H,7-9H2,1H3.
What are the key properties of 2-[4-(3,3-difluorocyclobutyl)oxy-6-methylpyrimidin-2-yl]-3H-1,2-benzothiazole 1,1-dioxide?
2-[4-(3,3-difluorocyclobutyl)oxy-6-methylpyrimidin-2-yl]-3H-1,2-benzothiazole 1,1-dioxide has a molecular weight of 367.38 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3-difluorocyclobutyl)oxy-6-methylpyrimidin-2-yl]-3H-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 138743016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).