ethyl 8-(1,3-benzothiazol-2-yl)-5-bromo-7-oxo-2-phenylfuro[3,2-f]chromene-1-carboxylate

C27H16BrNO5S — CID 3811220

IUPACethyl 8-(1,3-benzothiazol-2-yl)-5-bromo-7-oxo-2-phenylfuro[3,2-f]chromene-1-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc2cc(Br)c3oc(=O)c(-c4nc5ccccc5s4)cc3c12
InChIInChI=1S/C27H16BrNO5S/c1-2-32-27(31)22-21-15-12-16(25-29-18-10-6-7-11-20(18)35-25)26(30)34-24(15)17(28)13-19(21)33-23(22)14-8-4-3-5-9-14/h3-13H,2H2,1H3
InChIKeyWQLXWPPRLPXQNI-UHFFFAOYSA-N
MW546.40 g/mol
LogP7.42
Rot. Bonds4

About ethyl 8-(1,3-benzothiazol-2-yl)-5-bromo-7-oxo-2-phenylfuro[3,2-f]chromene-1-carboxylate

ethyl 8-(1,3-benzothiazol-2-yl)-5-bromo-7-oxo-2-phenylfuro[3,2-f]chromene-1-carboxylate (PubChem CID 3811220) has the molecular formula C27H16BrNO5S and a molecular weight of 546.40 g/mol. Its IUPAC name is ethyl 8-(1,3-benzothiazol-2-yl)-5-bromo-7-oxo-2-phenylfuro[3,2-f]chromene-1-carboxylate.

Molecular Properties

Compound Nameethyl 8-(1,3-benzothiazol-2-yl)-5-bromo-7-oxo-2-phenylfuro[3,2-f]chromene-1-carboxylate
PubChem CID3811220
Molecular FormulaC27H16BrNO5S
Molecular Weight546.40 g/mol
Exact Mass544.99
IUPAC Nameethyl 8-(1,3-benzothiazol-2-yl)-5-bromo-7-oxo-2-phenylfuro[3,2-f]chromene-1-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc2cc(Br)c3oc(=O)c(-c4nc5ccccc5s4)cc3c12
InChIInChI=1S/C27H16BrNO5S/c1-2-32-27(31)22-21-15-12-16(25-29-18-10-6-7-11-20(18)35-25)26(30)34-24(15)17(28)13-19(21)33-23(22)14-8-4-3-5-9-14/h3-13H,2H2,1H3
InChIKeyWQLXWPPRLPXQNI-UHFFFAOYSA-N
XLogP7.42
TPSA82.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.40
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'coumarin_E(1)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze ethyl 8-(1,3-benzothiazol-2-yl)-5-bromo-7-oxo-2-phenylfuro[3,2-f]chromene-1-carboxylate with MolForge

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Related Compounds

3-(1,3-benzothiazol-2-yl)-6,8-dibromochromen-2-one
CID 3608615
ethyl 1,8-dioxo-3,6-diphenylpyrano[3,4-c]pyran-4-carboxylate
CID 24774597
3-(1,3-benzothiazol-2-yl)-8-ethoxychromen-2-one
CID 934492
3-(1,3-benzothiazol-2-yl)-6-bromochromen-2-one
CID 1119428
[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] butanoate
CID 1402242
2-(1,3-benzothiazol-2-yl)-6-hydroxybenzo[f]chromen-3-one
CID 136738571
ethyl 5-hydroxy-2-phenylbenzo[g][1]benzofuran-3-carboxylate
CID 869250
ethyl 4-chloro-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate
CID 23267424
3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(N-phenylanilino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one;ethyl 2-oxo-7-(N-phenylanilino)chromene-3-carboxylate;2-oxo-7-(N-phenylanilino)chromene-3-carboxylic acid
CID 157229174
dipotassium;2-[[3-(1,3-benzothiazol-2-yl)-6-methoxy-2-oxochromen-7-yl]-(carboxylatomethyl)amino]acetate
CID 102030971
ethyl 2-phenyl-5-(2-sulfanylideneethanethioyl)oxy-1-benzofuran-3-carboxylate
CID 87539661
ethyl 5-(2-bromobenzoyl)oxy-2-phenylbenzo[g][1]benzofuran-3-carboxylate
CID 4997487

Frequently Asked Questions

What is the IUPAC name of ethyl 8-(1,3-benzothiazol-2-yl)-5-bromo-7-oxo-2-phenylfuro[3,2-f]chromene-1-carboxylate?
The IUPAC name of ethyl 8-(1,3-benzothiazol-2-yl)-5-bromo-7-oxo-2-phenylfuro[3,2-f]chromene-1-carboxylate (CID 3811220) is ethyl 8-(1,3-benzothiazol-2-yl)-5-bromo-7-oxo-2-phenylfuro[3,2-f]chromene-1-carboxylate.
What is the SMILES notation for ethyl 8-(1,3-benzothiazol-2-yl)-5-bromo-7-oxo-2-phenylfuro[3,2-f]chromene-1-carboxylate?
The canonical SMILES for ethyl 8-(1,3-benzothiazol-2-yl)-5-bromo-7-oxo-2-phenylfuro[3,2-f]chromene-1-carboxylate is CCOC(=O)c1c(-c2ccccc2)oc2cc(Br)c3oc(=O)c(-c4nc5ccccc5s4)cc3c12.
What is the InChIKey of ethyl 8-(1,3-benzothiazol-2-yl)-5-bromo-7-oxo-2-phenylfuro[3,2-f]chromene-1-carboxylate?
The InChIKey is WQLXWPPRLPXQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16BrNO5S/c1-2-32-27(31)22-21-15-12-16(25-29-18-10-6-7-11-20(18)35-25)26(30)34-24(15)17(28)13-19(21)33-23(22)14-8-4-3-5-9-14/h3-13H,2H2,1H3.
What are the key properties of ethyl 8-(1,3-benzothiazol-2-yl)-5-bromo-7-oxo-2-phenylfuro[3,2-f]chromene-1-carboxylate?
ethyl 8-(1,3-benzothiazol-2-yl)-5-bromo-7-oxo-2-phenylfuro[3,2-f]chromene-1-carboxylate has a molecular weight of 546.40 g/mol, XLogP of 7.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(1,3-benzothiazol-2-yl)-5-bromo-7-oxo-2-phenylfuro[3,2-f]chromene-1-carboxylate is sourced from PubChem (CID 3811220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).