3-[(E)-2-[3-(2-aminoethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one;7-(diethylamino)-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one;2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl-trimethylazanium;7-(diethylamino)-3-[(E)-2-(3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one

C123H130N12O10S5+6 — CID 159831074

About 3-[(E)-2-[3-(2-aminoethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one;7-(diethylamino)-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one;2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl-trimethylazanium;7-(diethylamino)-3-[(E)-2-(3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one

3-[(E)-2-[3-(2-aminoethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one;7-(diethylamino)-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one;2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl-trimethylazanium;7-(diethylamino)-3-[(E)-2-(3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one (PubChem CID 159831074) has the molecular formula C123H130N12O10S5+6 and a molecular weight of 2096.80 g/mol. Its IUPAC name is 3-[(E)-2-[3-(2-aminoethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one;7-(diethylamino)-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one;2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl-trimethylazanium;7-(diethylamino)-3-[(E)-2-(3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one.

Molecular Properties

• Compound Name: 3-[(E)-2-[3-(2-aminoethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one;7-(diethylamino)-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one;2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl-trimethylazanium;7-(diethylamino)-3-[(E)-2-(3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one
• PubChem CID: 159831074
• Molecular Formula: C123H130N12O10S5+6
• Molecular Weight: 2096.80 g/mol
• Exact Mass: 2094.86
• IUPAC Name: 3-[(E)-2-[3-(2-aminoethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one;7-(diethylamino)-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one;2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl-trimethylazanium;7-(diethylamino)-3-[(E)-2-(3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one
• SMILES: C#CC[n+]1c(/C=C/c2cc3ccc(N(CC)CC)cc3oc2=O)sc2ccccc21.CCN(CC)c1ccc2cc(/C=C/c3sc4ccccc4[n+]3C)c(=O)oc2c1.CCN(CC)c1ccc2cc(/C=C/c3sc4ccccc4[n+]3CC)c(=O)oc2c1.CCN(CC)c1ccc2cc(/C=C/c3sc4ccccc4[n+]3CCN)c(=O)oc2c1.CCN(CC)c1ccc2cc(/C=C/c3sc4ccccc4[n+]3CC[N+](C)(C)C)c(=O)oc2c1
• InChI: InChI=1S/C27H33N3O2S.C25H23N2O2S.C24H26N3O2S.C24H25N2O2S.C23H23N2O2S/c1-6-28(7-2)22-14-12-20-18-21(27(31)32-24(20)19-22)13-15-26-29(16-17-30(3,4)5)23-10-8-9-11-25(23)33-26;1-4-15-27-21-9-7-8-10-23(21)30-24(27)14-12-19-16-18-11-13-20(26(5-2)6-3)17-22(18)29-25(19)28;1-3-26(4-2)19-11-9-17-15-18(24(28)29-21(17)16-19)10-12-23-27(14-13-25)20-7-5-6-8-22(20)30-23;1-4-25(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;1-4-25(5-2)18-12-10-16-14-17(23(26)27-20(16)15-18)11-13-22-24(3)19-8-6-7-9-21(19)28-22/h8-15,18-19H,6-7,16-17H2,1-5H3;1,7-14,16-17H,5-6,15H2,2-3H3;5-12,15-16H,3-4,13-14,25H2,1-2H3;7-16H,4-6H2,1-3H3;6-15H,4-5H2,1-3H3/q+2;4*+1
• InChIKey: KMRVXRCYXBVNIP-UHFFFAOYSA-N
• XLogP: 24.41
• TPSA: 212.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 32
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2096.80
LogP ≤ 5	24.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[3-(2-aminoethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one;7-(diethylamino)-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one;2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl-trimethylazanium;7-(diethylamino)-3-[(E)-2-(3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one?

The IUPAC name of 3-[(E)-2-[3-(2-aminoethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one;7-(diethylamino)-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one;2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl-trimethylazanium;7-(diethylamino)-3-[(E)-2-(3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one (CID 159831074) is 3-[(E)-2-[3-(2-aminoethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one;7-(diethylamino)-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one;2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl-trimethylazanium;7-(diethylamino)-3-[(E)-2-(3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one.

What is the SMILES notation for 3-[(E)-2-[3-(2-aminoethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one;7-(diethylamino)-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one;2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl-trimethylazanium;7-(diethylamino)-3-[(E)-2-(3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one?

The canonical SMILES for 3-[(E)-2-[3-(2-aminoethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one;7-(diethylamino)-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one;2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl-trimethylazanium;7-(diethylamino)-3-[(E)-2-(3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one is C#CC[n+]1c(/C=C/c2cc3ccc(N(CC)CC)cc3oc2=O)sc2ccccc21.CCN(CC)c1ccc2cc(/C=C/c3sc4ccccc4[n+]3C)c(=O)oc2c1.CCN(CC)c1ccc2cc(/C=C/c3sc4ccccc4[n+]3CC)c(=O)oc2c1.CCN(CC)c1ccc2cc(/C=C/c3sc4ccccc4[n+]3CCN)c(=O)oc2c1.CCN(CC)c1ccc2cc(/C=C/c3sc4ccccc4[n+]3CC[N+](C)(C)C)c(=O)oc2c1.

What is the InChIKey of 3-[(E)-2-[3-(2-aminoethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one;7-(diethylamino)-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one;2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl-trimethylazanium;7-(diethylamino)-3-[(E)-2-(3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one?

The InChIKey is KMRVXRCYXBVNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2S.C25H23N2O2S.C24H26N3O2S.C24H25N2O2S.C23H23N2O2S/c1-6-28(7-2)22-14-12-20-18-21(27(31)32-24(20)19-22)13-15-26-29(16-17-30(3,4)5)23-10-8-9-11-25(23)33-26;1-4-15-27-21-9-7-8-10-23(21)30-24(27)14-12-19-16-18-11-13-20(26(5-2)6-3)17-22(18)29-25(19)28;1-3-26(4-2)19-11-9-17-15-18(24(28)29-21(17)16-19)10-12-23-27(14-13-25)20-7-5-6-8-22(20)30-23;1-4-25(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;1-4-25(5-2)18-12-10-16-14-17(23(26)27-20(16)15-18)11-13-22-24(3)19-8-6-7-9-21(19)28-22/h8-15,18-19H,6-7,16-17H2,1-5H3;1,7-14,16-17H,5-6,15H2,2-3H3;5-12,15-16H,3-4,13-14,25H2,1-2H3;7-16H,4-6H2,1-3H3;6-15H,4-5H2,1-3H3/q+2;4*+1.

What are the key properties of 3-[(E)-2-[3-(2-aminoethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one;7-(diethylamino)-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one;2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl-trimethylazanium;7-(diethylamino)-3-[(E)-2-(3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one?

3-[(E)-2-[3-(2-aminoethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one;7-(diethylamino)-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one;2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl-trimethylazanium;7-(diethylamino)-3-[(E)-2-(3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one has a molecular weight of 2096.80 g/mol, XLogP of 24.41, 32 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-2-[3-(2-aminoethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one;7-(diethylamino)-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one;2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyl-trimethylazanium;7-(diethylamino)-3-[(E)-2-(3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one is sourced from PubChem (CID 159831074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).