7-(diethylamino)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one;7-(diethylamino)-2-oxochromene-3-carbaldehyde;3-ethyl-2-methyl-1,3-benzothiazol-3-ium;dibromide

C48H52Br2N4O5S2 — CID 160699641

IUPAC7-(diethylamino)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one;7-(diethylamino)-2-oxochromene-3-carbaldehyde;3-ethyl-2-methyl-1,3-benzothiazol-3-ium;dibromide
SMILESCCN(CC)c1ccc2cc(/C=C/c3sc4ccccc4[n+]3CC)c(=O)oc2c1.CCN(CC)c1ccc2cc(C=O)c(=O)oc2c1.CC[n+]1c(C)sc2ccccc21.[Br-].[Br-]
InChIInChI=1S/C24H25N2O2S.C14H15NO3.C10H12NS.2BrH/c1-4-25(5-2)19-13-11-17-15-18(24(27)28-21(17)16-19)12-14-23-26(6-3)20-9-7-8-10-22(20)29-23;1-3-15(4-2)12-6-5-10-7-11(9-16)14(17)18-13(10)8-12;1-3-11-8(2)12-10-7-5-4-6-9(10)11;;/h7-16H,4-6H2,1-3H3;5-9H,3-4H2,1-2H3;4-7H,3H2,1-2H3;2*1H/q+1;;+1;;/p-2
InChIKeyYEZUUSVVSPRXNE-UHFFFAOYSA-L
MW988.91 g/mol
LogP4.31
Rot. Bonds11

About 7-(diethylamino)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one;7-(diethylamino)-2-oxochromene-3-carbaldehyde;3-ethyl-2-methyl-1,3-benzothiazol-3-ium;dibromide

7-(diethylamino)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one;7-(diethylamino)-2-oxochromene-3-carbaldehyde;3-ethyl-2-methyl-1,3-benzothiazol-3-ium;dibromide (PubChem CID 160699641) has the molecular formula C48H52Br2N4O5S2 and a molecular weight of 988.91 g/mol. Its IUPAC name is 7-(diethylamino)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one;7-(diethylamino)-2-oxochromene-3-carbaldehyde;3-ethyl-2-methyl-1,3-benzothiazol-3-ium;dibromide.

Molecular Properties

Compound Name7-(diethylamino)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one;7-(diethylamino)-2-oxochromene-3-carbaldehyde;3-ethyl-2-methyl-1,3-benzothiazol-3-ium;dibromide
PubChem CID160699641
Molecular FormulaC48H52Br2N4O5S2
Molecular Weight988.91 g/mol
Exact Mass986.17
IUPAC Name7-(diethylamino)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one;7-(diethylamino)-2-oxochromene-3-carbaldehyde;3-ethyl-2-methyl-1,3-benzothiazol-3-ium;dibromide
SMILESCCN(CC)c1ccc2cc(/C=C/c3sc4ccccc4[n+]3CC)c(=O)oc2c1.CCN(CC)c1ccc2cc(C=O)c(=O)oc2c1.CC[n+]1c(C)sc2ccccc21.[Br-].[Br-]
InChIInChI=1S/C24H25N2O2S.C14H15NO3.C10H12NS.2BrH/c1-4-25(5-2)19-13-11-17-15-18(24(27)28-21(17)16-19)12-14-23-26(6-3)20-9-7-8-10-22(20)29-23;1-3-15(4-2)12-6-5-10-7-11(9-16)14(17)18-13(10)8-12;1-3-11-8(2)12-10-7-5-4-6-9(10)11;;/h7-16H,4-6H2,1-3H3;5-9H,3-4H2,1-2H3;4-7H,3H2,1-2H3;2*1H/q+1;;+1;;/p-2
InChIKeyYEZUUSVVSPRXNE-UHFFFAOYSA-L
XLogP4.31
TPSA91.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500988.91
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one;7-(diethylamino)-2-oxochromene-3-carbaldehyde;3-ethyl-2-methyl-1,3-benzothiazol-3-ium;dibromide?
The IUPAC name of 7-(diethylamino)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one;7-(diethylamino)-2-oxochromene-3-carbaldehyde;3-ethyl-2-methyl-1,3-benzothiazol-3-ium;dibromide (CID 160699641) is 7-(diethylamino)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one;7-(diethylamino)-2-oxochromene-3-carbaldehyde;3-ethyl-2-methyl-1,3-benzothiazol-3-ium;dibromide.
What is the SMILES notation for 7-(diethylamino)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one;7-(diethylamino)-2-oxochromene-3-carbaldehyde;3-ethyl-2-methyl-1,3-benzothiazol-3-ium;dibromide?
The canonical SMILES for 7-(diethylamino)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one;7-(diethylamino)-2-oxochromene-3-carbaldehyde;3-ethyl-2-methyl-1,3-benzothiazol-3-ium;dibromide is CCN(CC)c1ccc2cc(/C=C/c3sc4ccccc4[n+]3CC)c(=O)oc2c1.CCN(CC)c1ccc2cc(C=O)c(=O)oc2c1.CC[n+]1c(C)sc2ccccc21.[Br-].[Br-].
What is the InChIKey of 7-(diethylamino)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one;7-(diethylamino)-2-oxochromene-3-carbaldehyde;3-ethyl-2-methyl-1,3-benzothiazol-3-ium;dibromide?
The InChIKey is YEZUUSVVSPRXNE-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H25N2O2S.C14H15NO3.C10H12NS.2BrH/c1-4-25(5-2)19-13-11-17-15-18(24(27)28-21(17)16-19)12-14-23-26(6-3)20-9-7-8-10-22(20)29-23;1-3-15(4-2)12-6-5-10-7-11(9-16)14(17)18-13(10)8-12;1-3-11-8(2)12-10-7-5-4-6-9(10)11;;/h7-16H,4-6H2,1-3H3;5-9H,3-4H2,1-2H3;4-7H,3H2,1-2H3;2*1H/q+1;;+1;;/p-2.
What are the key properties of 7-(diethylamino)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one;7-(diethylamino)-2-oxochromene-3-carbaldehyde;3-ethyl-2-methyl-1,3-benzothiazol-3-ium;dibromide?
7-(diethylamino)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one;7-(diethylamino)-2-oxochromene-3-carbaldehyde;3-ethyl-2-methyl-1,3-benzothiazol-3-ium;dibromide has a molecular weight of 988.91 g/mol, XLogP of 4.31, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one;7-(diethylamino)-2-oxochromene-3-carbaldehyde;3-ethyl-2-methyl-1,3-benzothiazol-3-ium;dibromide is sourced from PubChem (CID 160699641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).