2-[6-(3-chlorophenoxy)-2-pyridinyl]-3H-isoindol-1-one;1-(4-pyridin-3-yloxypyrimidin-2-yl)-3H-indol-2-one;2-[6-pyridin-3-yloxy-4-(trifluoromethyl)-2-pyridinyl]-3H-1,2-benzothiazole 1,1-dioxide

C54H37ClF3N9O7S — CID 158160247

IUPAC2-[6-(3-chlorophenoxy)-2-pyridinyl]-3H-isoindol-1-one;1-(4-pyridin-3-yloxypyrimidin-2-yl)-3H-indol-2-one;2-[6-pyridin-3-yloxy-4-(trifluoromethyl)-2-pyridinyl]-3H-1,2-benzothiazole 1,1-dioxide
SMILESO=C1Cc2ccccc2N1c1nccc(Oc2cccnc2)n1.O=C1c2ccccc2CN1c1cccc(Oc2cccc(Cl)c2)n1.O=S1(=O)c2ccccc2CN1c1cc(C(F)(F)F)cc(Oc2cccnc2)n1
InChIInChI=1S/C19H13ClN2O2.C18H12F3N3O3S.C17H12N4O2/c20-14-6-3-7-15(11-14)24-18-10-4-9-17(21-18)22-12-13-5-1-2-8-16(13)19(22)23;19-18(20,21)13-8-16(23-17(9-13)27-14-5-3-7-22-10-14)24-11-12-4-1-2-6-15(12)28(24,25)26;22-16-10-12-4-1-2-6-14(12)21(16)17-19-9-7-15(20-17)23-13-5-3-8-18-11-13/h1-11H,12H2;1-10H,11H2;1-9,11H,10H2
InChIKeyFWEGYILRPXLACY-UHFFFAOYSA-N
MW1048.46 g/mol
LogP11.57
Rot. Bonds9

About 2-[6-(3-chlorophenoxy)-2-pyridinyl]-3H-isoindol-1-one;1-(4-pyridin-3-yloxypyrimidin-2-yl)-3H-indol-2-one;2-[6-pyridin-3-yloxy-4-(trifluoromethyl)-2-pyridinyl]-3H-1,2-benzothiazole 1,1-dioxide

2-[6-(3-chlorophenoxy)-2-pyridinyl]-3H-isoindol-1-one;1-(4-pyridin-3-yloxypyrimidin-2-yl)-3H-indol-2-one;2-[6-pyridin-3-yloxy-4-(trifluoromethyl)-2-pyridinyl]-3H-1,2-benzothiazole 1,1-dioxide (PubChem CID 158160247) has the molecular formula C54H37ClF3N9O7S and a molecular weight of 1048.46 g/mol. Its IUPAC name is 2-[6-(3-chlorophenoxy)-2-pyridinyl]-3H-isoindol-1-one;1-(4-pyridin-3-yloxypyrimidin-2-yl)-3H-indol-2-one;2-[6-pyridin-3-yloxy-4-(trifluoromethyl)-2-pyridinyl]-3H-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name2-[6-(3-chlorophenoxy)-2-pyridinyl]-3H-isoindol-1-one;1-(4-pyridin-3-yloxypyrimidin-2-yl)-3H-indol-2-one;2-[6-pyridin-3-yloxy-4-(trifluoromethyl)-2-pyridinyl]-3H-1,2-benzothiazole 1,1-dioxide
PubChem CID158160247
Molecular FormulaC54H37ClF3N9O7S
Molecular Weight1048.46 g/mol
Exact Mass1047.22
IUPAC Name2-[6-(3-chlorophenoxy)-2-pyridinyl]-3H-isoindol-1-one;1-(4-pyridin-3-yloxypyrimidin-2-yl)-3H-indol-2-one;2-[6-pyridin-3-yloxy-4-(trifluoromethyl)-2-pyridinyl]-3H-1,2-benzothiazole 1,1-dioxide
SMILESO=C1Cc2ccccc2N1c1nccc(Oc2cccnc2)n1.O=C1c2ccccc2CN1c1cccc(Oc2cccc(Cl)c2)n1.O=S1(=O)c2ccccc2CN1c1cc(C(F)(F)F)cc(Oc2cccnc2)n1
InChIInChI=1S/C19H13ClN2O2.C18H12F3N3O3S.C17H12N4O2/c20-14-6-3-7-15(11-14)24-18-10-4-9-17(21-18)22-12-13-5-1-2-8-16(13)19(22)23;19-18(20,21)13-8-16(23-17(9-13)27-14-5-3-7-22-10-14)24-11-12-4-1-2-6-15(12)28(24,25)26;22-16-10-12-4-1-2-6-14(12)21(16)17-19-9-7-15(20-17)23-13-5-3-8-18-11-13/h1-11H,12H2;1-10H,11H2;1-9,11H,10H2
InChIKeyFWEGYILRPXLACY-UHFFFAOYSA-N
XLogP11.57
TPSA183.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001048.46
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 2-[6-(3-chlorophenoxy)-2-pyridinyl]-3H-isoindol-1-one;1-(4-pyridin-3-yloxypyrimidin-2-yl)-3H-indol-2-one;2-[6-pyridin-3-yloxy-4-(trifluoromethyl)-2-pyridinyl]-3H-1,2-benzothiazole 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-chlorophenoxy)-2-pyridinyl]-3H-isoindol-1-one;1-(4-pyridin-3-yloxypyrimidin-2-yl)-3H-indol-2-one;2-[6-pyridin-3-yloxy-4-(trifluoromethyl)-2-pyridinyl]-3H-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 2-[6-(3-chlorophenoxy)-2-pyridinyl]-3H-isoindol-1-one;1-(4-pyridin-3-yloxypyrimidin-2-yl)-3H-indol-2-one;2-[6-pyridin-3-yloxy-4-(trifluoromethyl)-2-pyridinyl]-3H-1,2-benzothiazole 1,1-dioxide (CID 158160247) is 2-[6-(3-chlorophenoxy)-2-pyridinyl]-3H-isoindol-1-one;1-(4-pyridin-3-yloxypyrimidin-2-yl)-3H-indol-2-one;2-[6-pyridin-3-yloxy-4-(trifluoromethyl)-2-pyridinyl]-3H-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 2-[6-(3-chlorophenoxy)-2-pyridinyl]-3H-isoindol-1-one;1-(4-pyridin-3-yloxypyrimidin-2-yl)-3H-indol-2-one;2-[6-pyridin-3-yloxy-4-(trifluoromethyl)-2-pyridinyl]-3H-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 2-[6-(3-chlorophenoxy)-2-pyridinyl]-3H-isoindol-1-one;1-(4-pyridin-3-yloxypyrimidin-2-yl)-3H-indol-2-one;2-[6-pyridin-3-yloxy-4-(trifluoromethyl)-2-pyridinyl]-3H-1,2-benzothiazole 1,1-dioxide is O=C1Cc2ccccc2N1c1nccc(Oc2cccnc2)n1.O=C1c2ccccc2CN1c1cccc(Oc2cccc(Cl)c2)n1.O=S1(=O)c2ccccc2CN1c1cc(C(F)(F)F)cc(Oc2cccnc2)n1.
What is the InChIKey of 2-[6-(3-chlorophenoxy)-2-pyridinyl]-3H-isoindol-1-one;1-(4-pyridin-3-yloxypyrimidin-2-yl)-3H-indol-2-one;2-[6-pyridin-3-yloxy-4-(trifluoromethyl)-2-pyridinyl]-3H-1,2-benzothiazole 1,1-dioxide?
The InChIKey is FWEGYILRPXLACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O2.C18H12F3N3O3S.C17H12N4O2/c20-14-6-3-7-15(11-14)24-18-10-4-9-17(21-18)22-12-13-5-1-2-8-16(13)19(22)23;19-18(20,21)13-8-16(23-17(9-13)27-14-5-3-7-22-10-14)24-11-12-4-1-2-6-15(12)28(24,25)26;22-16-10-12-4-1-2-6-14(12)21(16)17-19-9-7-15(20-17)23-13-5-3-8-18-11-13/h1-11H,12H2;1-10H,11H2;1-9,11H,10H2.
What are the key properties of 2-[6-(3-chlorophenoxy)-2-pyridinyl]-3H-isoindol-1-one;1-(4-pyridin-3-yloxypyrimidin-2-yl)-3H-indol-2-one;2-[6-pyridin-3-yloxy-4-(trifluoromethyl)-2-pyridinyl]-3H-1,2-benzothiazole 1,1-dioxide?
2-[6-(3-chlorophenoxy)-2-pyridinyl]-3H-isoindol-1-one;1-(4-pyridin-3-yloxypyrimidin-2-yl)-3H-indol-2-one;2-[6-pyridin-3-yloxy-4-(trifluoromethyl)-2-pyridinyl]-3H-1,2-benzothiazole 1,1-dioxide has a molecular weight of 1048.46 g/mol, XLogP of 11.57, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-chlorophenoxy)-2-pyridinyl]-3H-isoindol-1-one;1-(4-pyridin-3-yloxypyrimidin-2-yl)-3H-indol-2-one;2-[6-pyridin-3-yloxy-4-(trifluoromethyl)-2-pyridinyl]-3H-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 158160247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).