methyl (2R)-2-[3-(1,3-benzothiazol-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxypropanoate

C23H21NO5S — CID 986568

IUPACmethyl (2R)-2-[3-(1,3-benzothiazol-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxypropanoate
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4s3)c(C)oc2cc1O[C@H](C)C(=O)OC
InChIInChI=1S/C23H21NO5S/c1-5-14-10-15-18(11-17(14)29-13(3)23(26)27-4)28-12(2)20(21(15)25)22-24-16-8-6-7-9-19(16)30-22/h6-11,13H,5H2,1-4H3/t13-/m1/s1
InChIKeyRIWQFMQBPNPOGZ-CYBMUJFWSA-N
MW423.49 g/mol
LogP4.88
Rot. Bonds5

About methyl (2R)-2-[3-(1,3-benzothiazol-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxypropanoate

methyl (2R)-2-[3-(1,3-benzothiazol-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxypropanoate (PubChem CID 986568) has the molecular formula C23H21NO5S and a molecular weight of 423.49 g/mol. Its IUPAC name is methyl (2R)-2-[3-(1,3-benzothiazol-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxypropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[3-(1,3-benzothiazol-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxypropanoate
PubChem CID986568
Molecular FormulaC23H21NO5S
Molecular Weight423.49 g/mol
Exact Mass423.11
IUPAC Namemethyl (2R)-2-[3-(1,3-benzothiazol-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxypropanoate
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4s3)c(C)oc2cc1O[C@H](C)C(=O)OC
InChIInChI=1S/C23H21NO5S/c1-5-14-10-15-18(11-17(14)29-13(3)23(26)27-4)28-12(2)20(21(15)25)22-24-16-8-6-7-9-19(16)30-22/h6-11,13H,5H2,1-4H3/t13-/m1/s1
InChIKeyRIWQFMQBPNPOGZ-CYBMUJFWSA-N
XLogP4.88
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (2R)-2-[3-(1,3-benzothiazol-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxypropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 5449425
2-[3-(1,3-benzothiazol-3-ium-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxyacetate
CID 1415788
ethyl 2-[6-ethyl-4-oxo-3-(4-phenyl-1,3-thiazol-2-yl)chromen-7-yl]oxypropanoate
CID 4018235
[6-ethyl-2-methyl-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-7-yl] acetate
CID 3092570
[2-(1,3-benzothiazol-2-yl)-3-methylphenyl] propanoate
CID 175153186
ethyl 2-[6-ethyl-3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxyacetate
CID 1323662
[3-(1,3-benzothiazol-2-yl)-4-oxo-6-propylchromen-7-yl] acetate
CID 4533347
(2,6-dimethoxyphenyl) 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate
CID 87516961
3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methyl-2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)chromen-4-one
CID 23917576
ethyl 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methyl-6-[(4-methylpiperidin-1-yl)methyl]-4-oxochromene-2-carboxylate
CID 23973603
methyl (2S)-2-[[7-(1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoate
CID 59477301
6-ethyl-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-methyl-3-(2-nitrophenoxy)chromen-4-one
CID 23795779

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[3-(1,3-benzothiazol-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxypropanoate?
The IUPAC name of methyl (2R)-2-[3-(1,3-benzothiazol-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxypropanoate (CID 986568) is methyl (2R)-2-[3-(1,3-benzothiazol-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxypropanoate.
What is the SMILES notation for methyl (2R)-2-[3-(1,3-benzothiazol-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxypropanoate?
The canonical SMILES for methyl (2R)-2-[3-(1,3-benzothiazol-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxypropanoate is CCc1cc2c(=O)c(-c3nc4ccccc4s3)c(C)oc2cc1O[C@H](C)C(=O)OC.
What is the InChIKey of methyl (2R)-2-[3-(1,3-benzothiazol-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxypropanoate?
The InChIKey is RIWQFMQBPNPOGZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H21NO5S/c1-5-14-10-15-18(11-17(14)29-13(3)23(26)27-4)28-12(2)20(21(15)25)22-24-16-8-6-7-9-19(16)30-22/h6-11,13H,5H2,1-4H3/t13-/m1/s1.
What are the key properties of methyl (2R)-2-[3-(1,3-benzothiazol-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxypropanoate?
methyl (2R)-2-[3-(1,3-benzothiazol-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxypropanoate has a molecular weight of 423.49 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[3-(1,3-benzothiazol-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxypropanoate is sourced from PubChem (CID 986568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).