4-[5-(1,3-benzothiazol-2-yloxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

C25H25NO4S — CID 58061365

IUPAC4-[5-(1,3-benzothiazol-2-yloxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCC1(C)OC(C)(C)C(O)=C(c2cc(Oc3nc4ccccc4s3)ccc2C2CC2)C1=O
InChIInChI=1S/C25H25NO4S/c1-24(2)21(27)20(22(28)25(3,4)30-24)17-13-15(11-12-16(17)14-9-10-14)29-23-26-18-7-5-6-8-19(18)31-23/h5-8,11-14,27H,9-10H2,1-4H3
InChIKeyHKYMSVLVQAQWII-UHFFFAOYSA-N
MW435.55 g/mol
LogP6.39
Rot. Bonds4

About 4-[5-(1,3-benzothiazol-2-yloxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

4-[5-(1,3-benzothiazol-2-yloxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (PubChem CID 58061365) has the molecular formula C25H25NO4S and a molecular weight of 435.55 g/mol. Its IUPAC name is 4-[5-(1,3-benzothiazol-2-yloxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.

Molecular Properties

Compound Name4-[5-(1,3-benzothiazol-2-yloxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
PubChem CID58061365
Molecular FormulaC25H25NO4S
Molecular Weight435.55 g/mol
Exact Mass435.15
IUPAC Name4-[5-(1,3-benzothiazol-2-yloxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCC1(C)OC(C)(C)C(O)=C(c2cc(Oc3nc4ccccc4s3)ccc2C2CC2)C1=O
InChIInChI=1S/C25H25NO4S/c1-24(2)21(27)20(22(28)25(3,4)30-24)17-13-15(11-12-16(17)14-9-10-14)29-23-26-18-7-5-6-8-19(18)31-23/h5-8,11-14,27H,9-10H2,1-4H3
InChIKeyHKYMSVLVQAQWII-UHFFFAOYSA-N
XLogP6.39
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.55
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-[(5-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 58061301
4-[5-[(4-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 58061359
4-[2-cyclopropyl-5-[2-nitroso-4-(trifluoromethyl)phenoxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 58061300
4-[5-(1,3-benzothiazol-2-yloxy)-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
CID 91295041
4-[5-(3-bromophenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 58061315
4-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione
CID 123995758
4-[5-(2-chlorophenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 58061083
2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-1,3-benzothiazole
CID 70897480
2-(4-chlorophenoxy)-1,3-benzothiazole
CID 11837172
4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one;4-[5-(2-chloro-4-methylphenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
CID 159552009
4,6-dichloro-2-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]pyrimidine-5-carbonitrile
CID 58061202
4-[2-ethyl-5-[(6-nitro-1,3-benzothiazol-2-yl)oxy]phenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one
CID 58061573

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,3-benzothiazol-2-yloxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The IUPAC name of 4-[5-(1,3-benzothiazol-2-yloxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (CID 58061365) is 4-[5-(1,3-benzothiazol-2-yloxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.
What is the SMILES notation for 4-[5-(1,3-benzothiazol-2-yloxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The canonical SMILES for 4-[5-(1,3-benzothiazol-2-yloxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is CC1(C)OC(C)(C)C(O)=C(c2cc(Oc3nc4ccccc4s3)ccc2C2CC2)C1=O.
What is the InChIKey of 4-[5-(1,3-benzothiazol-2-yloxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The InChIKey is HKYMSVLVQAQWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4S/c1-24(2)21(27)20(22(28)25(3,4)30-24)17-13-15(11-12-16(17)14-9-10-14)29-23-26-18-7-5-6-8-19(18)31-23/h5-8,11-14,27H,9-10H2,1-4H3.
What are the key properties of 4-[5-(1,3-benzothiazol-2-yloxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
4-[5-(1,3-benzothiazol-2-yloxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one has a molecular weight of 435.55 g/mol, XLogP of 6.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,3-benzothiazol-2-yloxy)-2-cyclopropylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is sourced from PubChem (CID 58061365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).