[3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate

C25H23NO5S — CID 78229896

IUPAC[3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC2CCC3C(=O)C(c4nc5ccccc5s4)=COC3C2C)cc1
InChIInChI=1S/C25H23NO5S/c1-14-20(31-25(28)15-7-9-16(29-2)10-8-15)12-11-17-22(27)18(13-30-23(14)17)24-26-19-5-3-4-6-21(19)32-24/h3-10,13-14,17,20,23H,11-12H2,1-2H3
InChIKeyDBULRJXHRFYASG-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.89
Rot. Bonds4

About [3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate

[3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate (PubChem CID 78229896) has the molecular formula C25H23NO5S and a molecular weight of 449.53 g/mol. Its IUPAC name is [3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate
PubChem CID78229896
Molecular FormulaC25H23NO5S
Molecular Weight449.53 g/mol
Exact Mass449.13
IUPAC Name[3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC2CCC3C(=O)C(c4nc5ccccc5s4)=COC3C2C)cc1
InChIInChI=1S/C25H23NO5S/c1-14-20(31-25(28)15-7-9-16(29-2)10-8-15)12-11-17-22(27)18(13-30-23(14)17)24-26-19-5-3-4-6-21(19)32-24/h3-10,13-14,17,20,23H,11-12H2,1-2H3
InChIKeyDBULRJXHRFYASG-UHFFFAOYSA-N
XLogP4.89
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(1,3-benzothiazol-2-yl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate
CID 78247665
7-methoxy-3-(4-methoxyphenyl)-8-methyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 75193241
[3-(1,3-benzothiazol-2-yl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] N,N-diphenylcarbamate
CID 78254476
1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate
CID 722271
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-methoxybenzamide
CID 1104009
[(3aR,6aR)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;ethane
CID 123797725
[(3S,3aS,6S,6aS)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hydroxybenzoate
CID 70973267
[3-(4-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-nitrobenzoate
CID 78256188
N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 3411056
N-[2-(1,3-benzothiazol-2-yl)-4-methoxyphenyl]-4-methylbenzamide
CID 170058376
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methoxyphenoxy)acetamide
CID 121028607
N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3,5-dimethoxybenzamide
CID 22778187

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate?
The IUPAC name of [3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate (CID 78229896) is [3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate.
What is the SMILES notation for [3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate?
The canonical SMILES for [3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate is COc1ccc(C(=O)OC2CCC3C(=O)C(c4nc5ccccc5s4)=COC3C2C)cc1.
What is the InChIKey of [3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate?
The InChIKey is DBULRJXHRFYASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO5S/c1-14-20(31-25(28)15-7-9-16(29-2)10-8-15)12-11-17-22(27)18(13-30-23(14)17)24-26-19-5-3-4-6-21(19)32-24/h3-10,13-14,17,20,23H,11-12H2,1-2H3.
What are the key properties of [3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate?
[3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate has a molecular weight of 449.53 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate is sourced from PubChem (CID 78229896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).