3-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]chromen-2-one;tris(3-(1,3-benzoxazol-2-yl)-7-(methylamino)chromen-2-one);tetrakis(carbon dioxide);3-(5-chloro-1,3-benzoxazol-2-yl)-7-(methylamino)chromen-2-one;7-[ethyl(methyl)amino]-3-(1-phenylbenzimidazol-2-yl)chromen-2-one

C116H84ClN13O24S — CID 159934533

IUPAC3-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]chromen-2-one;tris(3-(1,3-benzoxazol-2-yl)-7-(methylamino)chromen-2-one);tetrakis(carbon dioxide);3-(5-chloro-1,3-benzoxazol-2-yl)-7-(methylamino)chromen-2-one;7-[ethyl(methyl)amino]-3-(1-phenylbenzimidazol-2-yl)chromen-2-one
SMILESCCN(C)c1ccc2cc(-c3nc4ccccc4n3-c3ccccc3)c(=O)oc2c1.CCN(C)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.CNc1ccc2cc(-c3nc4cc(Cl)ccc4o3)c(=O)oc2c1.CNc1ccc2cc(-c3nc4ccccc4o3)c(=O)oc2c1.CNc1ccc2cc(-c3nc4ccccc4o3)c(=O)oc2c1.CNc1ccc2cc(-c3nc4ccccc4o3)c(=O)oc2c1.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C25H21N3O2.C19H16N2O2S.C17H11ClN2O3.3C17H12N2O3.4CO2/c1-3-27(2)19-14-13-17-15-20(25(29)30-23(17)16-19)24-26-21-11-7-8-12-22(21)28(24)18-9-5-4-6-10-18;1-3-21(2)13-9-8-12-10-14(19(22)23-16(12)11-13)18-20-15-6-4-5-7-17(15)24-18;1-19-11-4-2-9-6-12(17(21)23-15(9)8-11)16-20-13-7-10(18)3-5-14(13)22-16;3*1-18-11-7-6-10-8-12(17(20)22-15(10)9-11)16-19-13-4-2-3-5-14(13)21-16;4*2-1-3/h4-16H,3H2,1-2H3;4-11H,3H2,1-2H3;2-8,19H,1H3;3*2-9,18H,1H3;;;;
InChIKeyOABMFFPHOZMSOE-UHFFFAOYSA-N
MW2111.53 g/mol
LogP22.67
Rot. Bonds15

About 3-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]chromen-2-one;tris(3-(1,3-benzoxazol-2-yl)-7-(methylamino)chromen-2-one);tetrakis(carbon dioxide);3-(5-chloro-1,3-benzoxazol-2-yl)-7-(methylamino)chromen-2-one;7-[ethyl(methyl)amino]-3-(1-phenylbenzimidazol-2-yl)chromen-2-one

3-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]chromen-2-one;tris(3-(1,3-benzoxazol-2-yl)-7-(methylamino)chromen-2-one);tetrakis(carbon dioxide);3-(5-chloro-1,3-benzoxazol-2-yl)-7-(methylamino)chromen-2-one;7-[ethyl(methyl)amino]-3-(1-phenylbenzimidazol-2-yl)chromen-2-one (PubChem CID 159934533) has the molecular formula C116H84ClN13O24S and a molecular weight of 2111.53 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]chromen-2-one;tris(3-(1,3-benzoxazol-2-yl)-7-(methylamino)chromen-2-one);tetrakis(carbon dioxide);3-(5-chloro-1,3-benzoxazol-2-yl)-7-(methylamino)chromen-2-one;7-[ethyl(methyl)amino]-3-(1-phenylbenzimidazol-2-yl)chromen-2-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]chromen-2-one;tris(3-(1,3-benzoxazol-2-yl)-7-(methylamino)chromen-2-one);tetrakis(carbon dioxide);3-(5-chloro-1,3-benzoxazol-2-yl)-7-(methylamino)chromen-2-one;7-[ethyl(methyl)amino]-3-(1-phenylbenzimidazol-2-yl)chromen-2-one
PubChem CID159934533
Molecular FormulaC116H84ClN13O24S
Molecular Weight2111.53 g/mol
Exact Mass2109.52
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]chromen-2-one;tris(3-(1,3-benzoxazol-2-yl)-7-(methylamino)chromen-2-one);tetrakis(carbon dioxide);3-(5-chloro-1,3-benzoxazol-2-yl)-7-(methylamino)chromen-2-one;7-[ethyl(methyl)amino]-3-(1-phenylbenzimidazol-2-yl)chromen-2-one
SMILESCCN(C)c1ccc2cc(-c3nc4ccccc4n3-c3ccccc3)c(=O)oc2c1.CCN(C)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.CNc1ccc2cc(-c3nc4cc(Cl)ccc4o3)c(=O)oc2c1.CNc1ccc2cc(-c3nc4ccccc4o3)c(=O)oc2c1.CNc1ccc2cc(-c3nc4ccccc4o3)c(=O)oc2c1.CNc1ccc2cc(-c3nc4ccccc4o3)c(=O)oc2c1.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C25H21N3O2.C19H16N2O2S.C17H11ClN2O3.3C17H12N2O3.4CO2/c1-3-27(2)19-14-13-17-15-20(25(29)30-23(17)16-19)24-26-21-11-7-8-12-22(21)28(24)18-9-5-4-6-10-18;1-3-21(2)13-9-8-12-10-14(19(22)23-16(12)11-13)18-20-15-6-4-5-7-17(15)24-18;1-19-11-4-2-9-6-12(17(21)23-15(9)8-11)16-20-13-7-10(18)3-5-14(13)22-16;3*1-18-11-7-6-10-8-12(17(20)22-15(10)9-11)16-19-13-4-2-3-5-14(13)21-16;4*2-1-3/h4-16H,3H2,1-2H3;4-11H,3H2,1-2H3;2-8,19H,1H3;3*2-9,18H,1H3;;;;
InChIKeyOABMFFPHOZMSOE-UHFFFAOYSA-N
XLogP22.67
TPSA507.25 Ų
H-Bond Donors4
H-Bond Acceptors38
Rotatable Bonds15
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002111.53
LogP ≤ 522.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

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

Analyze 3-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]chromen-2-one;tris(3-(1,3-benzoxazol-2-yl)-7-(methylamino)chromen-2-one);tetrakis(carbon dioxide);3-(5-chloro-1,3-benzoxazol-2-yl)-7-(methylamino)chromen-2-one;7-[ethyl(methyl)amino]-3-(1-phenylbenzimidazol-2-yl)chromen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]chromen-2-one;tris(3-(1,3-benzoxazol-2-yl)-7-(methylamino)chromen-2-one);tetrakis(carbon dioxide);3-(5-chloro-1,3-benzoxazol-2-yl)-7-(methylamino)chromen-2-one;7-[ethyl(methyl)amino]-3-(1-phenylbenzimidazol-2-yl)chromen-2-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]chromen-2-one;tris(3-(1,3-benzoxazol-2-yl)-7-(methylamino)chromen-2-one);tetrakis(carbon dioxide);3-(5-chloro-1,3-benzoxazol-2-yl)-7-(methylamino)chromen-2-one;7-[ethyl(methyl)amino]-3-(1-phenylbenzimidazol-2-yl)chromen-2-one (CID 159934533) is 3-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]chromen-2-one;tris(3-(1,3-benzoxazol-2-yl)-7-(methylamino)chromen-2-one);tetrakis(carbon dioxide);3-(5-chloro-1,3-benzoxazol-2-yl)-7-(methylamino)chromen-2-one;7-[ethyl(methyl)amino]-3-(1-phenylbenzimidazol-2-yl)chromen-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]chromen-2-one;tris(3-(1,3-benzoxazol-2-yl)-7-(methylamino)chromen-2-one);tetrakis(carbon dioxide);3-(5-chloro-1,3-benzoxazol-2-yl)-7-(methylamino)chromen-2-one;7-[ethyl(methyl)amino]-3-(1-phenylbenzimidazol-2-yl)chromen-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]chromen-2-one;tris(3-(1,3-benzoxazol-2-yl)-7-(methylamino)chromen-2-one);tetrakis(carbon dioxide);3-(5-chloro-1,3-benzoxazol-2-yl)-7-(methylamino)chromen-2-one;7-[ethyl(methyl)amino]-3-(1-phenylbenzimidazol-2-yl)chromen-2-one is CCN(C)c1ccc2cc(-c3nc4ccccc4n3-c3ccccc3)c(=O)oc2c1.CCN(C)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.CNc1ccc2cc(-c3nc4cc(Cl)ccc4o3)c(=O)oc2c1.CNc1ccc2cc(-c3nc4ccccc4o3)c(=O)oc2c1.CNc1ccc2cc(-c3nc4ccccc4o3)c(=O)oc2c1.CNc1ccc2cc(-c3nc4ccccc4o3)c(=O)oc2c1.O=C=O.O=C=O.O=C=O.O=C=O.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]chromen-2-one;tris(3-(1,3-benzoxazol-2-yl)-7-(methylamino)chromen-2-one);tetrakis(carbon dioxide);3-(5-chloro-1,3-benzoxazol-2-yl)-7-(methylamino)chromen-2-one;7-[ethyl(methyl)amino]-3-(1-phenylbenzimidazol-2-yl)chromen-2-one?
The InChIKey is OABMFFPHOZMSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2.C19H16N2O2S.C17H11ClN2O3.3C17H12N2O3.4CO2/c1-3-27(2)19-14-13-17-15-20(25(29)30-23(17)16-19)24-26-21-11-7-8-12-22(21)28(24)18-9-5-4-6-10-18;1-3-21(2)13-9-8-12-10-14(19(22)23-16(12)11-13)18-20-15-6-4-5-7-17(15)24-18;1-19-11-4-2-9-6-12(17(21)23-15(9)8-11)16-20-13-7-10(18)3-5-14(13)22-16;3*1-18-11-7-6-10-8-12(17(20)22-15(10)9-11)16-19-13-4-2-3-5-14(13)21-16;4*2-1-3/h4-16H,3H2,1-2H3;4-11H,3H2,1-2H3;2-8,19H,1H3;3*2-9,18H,1H3;;;;.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]chromen-2-one;tris(3-(1,3-benzoxazol-2-yl)-7-(methylamino)chromen-2-one);tetrakis(carbon dioxide);3-(5-chloro-1,3-benzoxazol-2-yl)-7-(methylamino)chromen-2-one;7-[ethyl(methyl)amino]-3-(1-phenylbenzimidazol-2-yl)chromen-2-one?
3-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]chromen-2-one;tris(3-(1,3-benzoxazol-2-yl)-7-(methylamino)chromen-2-one);tetrakis(carbon dioxide);3-(5-chloro-1,3-benzoxazol-2-yl)-7-(methylamino)chromen-2-one;7-[ethyl(methyl)amino]-3-(1-phenylbenzimidazol-2-yl)chromen-2-one has a molecular weight of 2111.53 g/mol, XLogP of 22.67, 15 rotatable bonds, 4 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]chromen-2-one;tris(3-(1,3-benzoxazol-2-yl)-7-(methylamino)chromen-2-one);tetrakis(carbon dioxide);3-(5-chloro-1,3-benzoxazol-2-yl)-7-(methylamino)chromen-2-one;7-[ethyl(methyl)amino]-3-(1-phenylbenzimidazol-2-yl)chromen-2-one is sourced from PubChem (CID 159934533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).