4-[2-ethyl-5-[(6-nitroso-1,3-benzothiazol-3-ium-2-yl)oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one hydroxide

C24H26N2O6S — CID 157216438

IUPAC4-[2-ethyl-5-[(6-nitroso-1,3-benzothiazol-3-ium-2-yl)oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one hydroxide
SMILESCCc1ccc(Oc2[nH+]c3ccc(N=O)cc3s2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O.[OH-]
InChIInChI=1S/C24H24N2O5S.H2O/c1-6-13-7-9-15(30-22-25-17-10-8-14(26-29)11-18(17)32-22)12-16(13)19-20(27)23(2,3)31-24(4,5)21(19)28;/h7-12,27H,6H2,1-5H3;1H2
InChIKeyOJGUOCHMVZGRIZ-UHFFFAOYSA-N
MW470.55 g/mol
LogP5.72
Rot. Bonds5

About 4-[2-ethyl-5-[(6-nitroso-1,3-benzothiazol-3-ium-2-yl)oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one hydroxide

4-[2-ethyl-5-[(6-nitroso-1,3-benzothiazol-3-ium-2-yl)oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one hydroxide (PubChem CID 157216438) has the molecular formula C24H26N2O6S and a molecular weight of 470.55 g/mol. Its IUPAC name is 4-[2-ethyl-5-[(6-nitroso-1,3-benzothiazol-3-ium-2-yl)oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one hydroxide.

Molecular Properties

Compound Name4-[2-ethyl-5-[(6-nitroso-1,3-benzothiazol-3-ium-2-yl)oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one hydroxide
PubChem CID157216438
Molecular FormulaC24H26N2O6S
Molecular Weight470.55 g/mol
Exact Mass470.15
IUPAC Name4-[2-ethyl-5-[(6-nitroso-1,3-benzothiazol-3-ium-2-yl)oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one hydroxide
SMILESCCc1ccc(Oc2[nH+]c3ccc(N=O)cc3s2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O.[OH-]
InChIInChI=1S/C24H24N2O5S.H2O/c1-6-13-7-9-15(30-22-25-17-10-8-14(26-29)11-18(17)32-22)12-16(13)19-20(27)23(2,3)31-24(4,5)21(19)28;/h7-12,27H,6H2,1-5H3;1H2
InChIKeyOJGUOCHMVZGRIZ-UHFFFAOYSA-N
XLogP5.72
TPSA129.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-ethyl-5-[(6-nitroso-1,3-benzothiazol-3-ium-2-yl)oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one hydroxide?
The IUPAC name of 4-[2-ethyl-5-[(6-nitroso-1,3-benzothiazol-3-ium-2-yl)oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one hydroxide (CID 157216438) is 4-[2-ethyl-5-[(6-nitroso-1,3-benzothiazol-3-ium-2-yl)oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one hydroxide.
What is the SMILES notation for 4-[2-ethyl-5-[(6-nitroso-1,3-benzothiazol-3-ium-2-yl)oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one hydroxide?
The canonical SMILES for 4-[2-ethyl-5-[(6-nitroso-1,3-benzothiazol-3-ium-2-yl)oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one hydroxide is CCc1ccc(Oc2[nH+]c3ccc(N=O)cc3s2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O.[OH-].
What is the InChIKey of 4-[2-ethyl-5-[(6-nitroso-1,3-benzothiazol-3-ium-2-yl)oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one hydroxide?
The InChIKey is OJGUOCHMVZGRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5S.H2O/c1-6-13-7-9-15(30-22-25-17-10-8-14(26-29)11-18(17)32-22)12-16(13)19-20(27)23(2,3)31-24(4,5)21(19)28;/h7-12,27H,6H2,1-5H3;1H2.
What are the key properties of 4-[2-ethyl-5-[(6-nitroso-1,3-benzothiazol-3-ium-2-yl)oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one hydroxide?
4-[2-ethyl-5-[(6-nitroso-1,3-benzothiazol-3-ium-2-yl)oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one hydroxide has a molecular weight of 470.55 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-5-[(6-nitroso-1,3-benzothiazol-3-ium-2-yl)oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one hydroxide is sourced from PubChem (CID 157216438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).