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

C24H21NO5S — CID 78247665

IUPAC[3-(1,3-benzothiazol-2-yl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC2CCC3C(=O)C(c4nc5ccccc5s4)=COC3C2)cc1
InChIInChI=1S/C24H21NO5S/c1-28-15-8-6-14(7-9-15)24(27)30-16-10-11-17-20(12-16)29-13-18(22(17)26)23-25-19-4-2-3-5-21(19)31-23/h2-9,13,16-17,20H,10-12H2,1H3
InChIKeyWISPLBQXZLACBB-UHFFFAOYSA-N
MW435.50 g/mol
LogP4.64
Rot. Bonds4

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

[3-(1,3-benzothiazol-2-yl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate (PubChem CID 78247665) has the molecular formula C24H21NO5S and a molecular weight of 435.50 g/mol. Its IUPAC name is [3-(1,3-benzothiazol-2-yl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[3-(1,3-benzothiazol-2-yl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate
PubChem CID78247665
Molecular FormulaC24H21NO5S
Molecular Weight435.50 g/mol
Exact Mass435.11
IUPAC Name[3-(1,3-benzothiazol-2-yl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC2CCC3C(=O)C(c4nc5ccccc5s4)=COC3C2)cc1
InChIInChI=1S/C24H21NO5S/c1-28-15-8-6-14(7-9-15)24(27)30-16-10-11-17-20(12-16)29-13-18(22(17)26)23-25-19-4-2-3-5-21(19)31-23/h2-9,13,16-17,20H,10-12H2,1H3
InChIKeyWISPLBQXZLACBB-UHFFFAOYSA-N
XLogP4.64
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate
CID 78229896
[3-(1,3-benzothiazol-2-yl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] N,N-diphenylcarbamate
CID 78254476
[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-fluorobenzoate
CID 78236614
[3-(4-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 1,3-benzodioxole-5-carboxylate
CID 78236613
[3-(4-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methoxybenzoate
CID 78236563
[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate
CID 78222276
[3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methoxybenzoate
CID 78236561
7-methoxy-3-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 71651228
[3-(4-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-chlorobenzoate
CID 78222071
[3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,5-dimethoxybenzoate
CID 78293264
[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-nitrobenzoate
CID 78226165
[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] prop-2-enyl carbonate
CID 78237959

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzothiazol-2-yl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate?
The IUPAC name of [3-(1,3-benzothiazol-2-yl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate (CID 78247665) is [3-(1,3-benzothiazol-2-yl)-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)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate?
The canonical SMILES for [3-(1,3-benzothiazol-2-yl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate is COc1ccc(C(=O)OC2CCC3C(=O)C(c4nc5ccccc5s4)=COC3C2)cc1.
What is the InChIKey of [3-(1,3-benzothiazol-2-yl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate?
The InChIKey is WISPLBQXZLACBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO5S/c1-28-15-8-6-14(7-9-15)24(27)30-16-10-11-17-20(12-16)29-13-18(22(17)26)23-25-19-4-2-3-5-21(19)31-23/h2-9,13,16-17,20H,10-12H2,1H3.
What are the key properties of [3-(1,3-benzothiazol-2-yl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate?
[3-(1,3-benzothiazol-2-yl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate has a molecular weight of 435.50 g/mol, XLogP of 4.64, 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)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate is sourced from PubChem (CID 78247665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).