ethyl 6-bromo-2-[3-(2,3-dihydro-1,3-benzothiazol-2-ylmethoxy)phenyl]-4-oxochromene-8-carboxylate

C26H20BrNO5S — CID 23286074

IUPACethyl 6-bromo-2-[3-(2,3-dihydro-1,3-benzothiazol-2-ylmethoxy)phenyl]-4-oxochromene-8-carboxylate
SMILESCCOC(=O)c1cc(Br)cc2c(=O)cc(-c3cccc(OCC4Nc5ccccc5S4)c3)oc12
InChIInChI=1S/C26H20BrNO5S/c1-2-31-26(30)19-12-16(27)11-18-21(29)13-22(33-25(18)19)15-6-5-7-17(10-15)32-14-24-28-20-8-3-4-9-23(20)34-24/h3-13,24,28H,2,14H2,1H3
InChIKeyGJRYOLPWEWAIRS-UHFFFAOYSA-N
MW538.42 g/mol
LogP6.32
Rot. Bonds6

About ethyl 6-bromo-2-[3-(2,3-dihydro-1,3-benzothiazol-2-ylmethoxy)phenyl]-4-oxochromene-8-carboxylate

ethyl 6-bromo-2-[3-(2,3-dihydro-1,3-benzothiazol-2-ylmethoxy)phenyl]-4-oxochromene-8-carboxylate (PubChem CID 23286074) has the molecular formula C26H20BrNO5S and a molecular weight of 538.42 g/mol. Its IUPAC name is ethyl 6-bromo-2-[3-(2,3-dihydro-1,3-benzothiazol-2-ylmethoxy)phenyl]-4-oxochromene-8-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-2-[3-(2,3-dihydro-1,3-benzothiazol-2-ylmethoxy)phenyl]-4-oxochromene-8-carboxylate
PubChem CID23286074
Molecular FormulaC26H20BrNO5S
Molecular Weight538.42 g/mol
Exact Mass537.02
IUPAC Nameethyl 6-bromo-2-[3-(2,3-dihydro-1,3-benzothiazol-2-ylmethoxy)phenyl]-4-oxochromene-8-carboxylate
SMILESCCOC(=O)c1cc(Br)cc2c(=O)cc(-c3cccc(OCC4Nc5ccccc5S4)c3)oc12
InChIInChI=1S/C26H20BrNO5S/c1-2-31-26(30)19-12-16(27)11-18-21(29)13-22(33-25(18)19)15-6-5-7-17(10-15)32-14-24-28-20-8-3-4-9-23(20)34-24/h3-13,24,28H,2,14H2,1H3
InChIKeyGJRYOLPWEWAIRS-UHFFFAOYSA-N
XLogP6.32
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.42
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 6-bromo-2-[3-(2,3-dihydro-1,3-benzothiazol-2-ylmethoxy)phenyl]-4-oxochromene-8-carboxylate with MolForge

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Related Compounds

ethyl 6-bromo-4-oxo-2-[3-(quinazolin-2-ylmethoxy)phenyl]chromene-8-carboxylate
CID 10626075
4-oxo-2-[3-(quinolin-2-ylmethoxy)phenyl]chromene-8-carboxylic acid
CID 10574284
ethyl 4-bromo-2-(phenoxymethyl)thieno[3,2-c]pyridine-7-carboxylate
CID 142693830
ethyl 5-bromo-2-(3-ethoxybenzoyl)oxybenzoate
CID 17343287
ethyl 6-bromo-2-oxochromene-3-carboxylate
CID 691747
2-[3-[2-(dimethylamino)ethoxy]phenyl]chromen-4-one
CID 59086251
3-methyl-2-[(4-oxo-2-phenylchromen-7-yl)oxymethyl]-1H-quinolin-4-one
CID 59527462
(7-ethoxycarbonyloxy-4-oxo-2-phenylchromen-8-yl) ethyl carbonate
CID 74763707
ethyl 9-oxoxanthene-1-carboxylate
CID 174406406
ethyl 5-(3-methoxyphenyl)-1,2-oxazole-3-carboxylate
CID 53439047
ethyl (2R)-2-(4-oxo-2-phenylchromen-7-yl)oxybutanoate
CID 102074481
ethyl [2-methyl-5-oxo-4-(4-oxo-2-phenylchromen-8-yl)-4,7-dihydro-1H-thieno[3,4-b]pyridin-3-yl] carbonate
CID 70494272

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-2-[3-(2,3-dihydro-1,3-benzothiazol-2-ylmethoxy)phenyl]-4-oxochromene-8-carboxylate?
The IUPAC name of ethyl 6-bromo-2-[3-(2,3-dihydro-1,3-benzothiazol-2-ylmethoxy)phenyl]-4-oxochromene-8-carboxylate (CID 23286074) is ethyl 6-bromo-2-[3-(2,3-dihydro-1,3-benzothiazol-2-ylmethoxy)phenyl]-4-oxochromene-8-carboxylate.
What is the SMILES notation for ethyl 6-bromo-2-[3-(2,3-dihydro-1,3-benzothiazol-2-ylmethoxy)phenyl]-4-oxochromene-8-carboxylate?
The canonical SMILES for ethyl 6-bromo-2-[3-(2,3-dihydro-1,3-benzothiazol-2-ylmethoxy)phenyl]-4-oxochromene-8-carboxylate is CCOC(=O)c1cc(Br)cc2c(=O)cc(-c3cccc(OCC4Nc5ccccc5S4)c3)oc12.
What is the InChIKey of ethyl 6-bromo-2-[3-(2,3-dihydro-1,3-benzothiazol-2-ylmethoxy)phenyl]-4-oxochromene-8-carboxylate?
The InChIKey is GJRYOLPWEWAIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrNO5S/c1-2-31-26(30)19-12-16(27)11-18-21(29)13-22(33-25(18)19)15-6-5-7-17(10-15)32-14-24-28-20-8-3-4-9-23(20)34-24/h3-13,24,28H,2,14H2,1H3.
What are the key properties of ethyl 6-bromo-2-[3-(2,3-dihydro-1,3-benzothiazol-2-ylmethoxy)phenyl]-4-oxochromene-8-carboxylate?
ethyl 6-bromo-2-[3-(2,3-dihydro-1,3-benzothiazol-2-ylmethoxy)phenyl]-4-oxochromene-8-carboxylate has a molecular weight of 538.42 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-2-[3-(2,3-dihydro-1,3-benzothiazol-2-ylmethoxy)phenyl]-4-oxochromene-8-carboxylate is sourced from PubChem (CID 23286074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).