3-(7-tert-butylbenzo[e][1,3]benzothiazol-2-yl)-7-[butyl(ethyl)amino]-2-oxochromene-4-carbonitrile;7-(dibutylamino)-3-(7-ethylbenzo[e][1,3]benzoselenazol-2-yl)-4-propan-2-ylchromen-2-one;7-(dibutylamino)-3-(7-ethylbenzo[e][1,3]benzothiazol-2-yl)-4-propan-2-ylchromen-2-one;7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzoxazol-2-yl)chromen-2-one

C147H151N11O11S3Se — CID 159972529

IUPAC3-(7-tert-butylbenzo[e][1,3]benzothiazol-2-yl)-7-[butyl(ethyl)amino]-2-oxochromene-4-carbonitrile;7-(dibutylamino)-3-(7-ethylbenzo[e][1,3]benzoselenazol-2-yl)-4-propan-2-ylchromen-2-one;7-(dibutylamino)-3-(7-ethylbenzo[e][1,3]benzothiazol-2-yl)-4-propan-2-ylchromen-2-one;7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzoxazol-2-yl)chromen-2-one
SMILESCCCCN(CC)c1ccc2c(C#N)c(-c3nc4c(ccc5cc(C(C)(C)C)ccc54)s3)c(=O)oc2c1.CCCCN(CCCC)c1ccc2c(C(C)C)c(-c3nc4c(ccc5cc(CC)ccc54)[se]3)c(=O)oc2c1.CCCCN(CCCC)c1ccc2c(C(C)C)c(-c3nc4c(ccc5cc(CC)ccc54)s3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4c(ccc5cc(C)ccc54)o3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4c(ccc5cc(C)ccc54)s3)c(=O)oc2c1
InChIInChI=1S/C33H38N2O2S.C33H38N2O2Se.C31H31N3O2S.C25H22N2O3.C25H22N2O2S/c2*1-6-9-17-35(18-10-7-2)24-13-15-26-27(20-24)37-33(36)30(29(26)21(4)5)32-34-31-25-14-11-22(8-3)19-23(25)12-16-28(31)38-32;1-6-8-15-34(7-2)21-11-13-23-24(18-32)27(30(35)36-25(23)17-21)29-33-28-22-12-10-20(31(3,4)5)16-19(22)9-14-26(28)37-29;1-4-27(5-2)18-9-7-17-13-20(25(28)30-22(17)14-18)24-26-23-19-10-6-15(3)12-16(19)8-11-21(23)29-24;1-4-27(5-2)18-9-7-17-13-20(25(28)29-21(17)14-18)24-26-23-19-10-6-15(3)12-16(19)8-11-22(23)30-24/h2*11-16,19-21H,6-10,17-18H2,1-5H3;9-14,16-17H,6-8,15H2,1-5H3;2*6-14H,4-5H2,1-3H3
InChIKeyOESRFYLLNRVYRM-UHFFFAOYSA-N
MW2423.05 g/mol
LogP37.93
Rot. Bonds34

About 3-(7-tert-butylbenzo[e][1,3]benzothiazol-2-yl)-7-[butyl(ethyl)amino]-2-oxochromene-4-carbonitrile;7-(dibutylamino)-3-(7-ethylbenzo[e][1,3]benzoselenazol-2-yl)-4-propan-2-ylchromen-2-one;7-(dibutylamino)-3-(7-ethylbenzo[e][1,3]benzothiazol-2-yl)-4-propan-2-ylchromen-2-one;7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzoxazol-2-yl)chromen-2-one

3-(7-tert-butylbenzo[e][1,3]benzothiazol-2-yl)-7-[butyl(ethyl)amino]-2-oxochromene-4-carbonitrile;7-(dibutylamino)-3-(7-ethylbenzo[e][1,3]benzoselenazol-2-yl)-4-propan-2-ylchromen-2-one;7-(dibutylamino)-3-(7-ethylbenzo[e][1,3]benzothiazol-2-yl)-4-propan-2-ylchromen-2-one;7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzoxazol-2-yl)chromen-2-one (PubChem CID 159972529) has the molecular formula C147H151N11O11S3Se and a molecular weight of 2423.05 g/mol. Its IUPAC name is 3-(7-tert-butylbenzo[e][1,3]benzothiazol-2-yl)-7-[butyl(ethyl)amino]-2-oxochromene-4-carbonitrile;7-(dibutylamino)-3-(7-ethylbenzo[e][1,3]benzoselenazol-2-yl)-4-propan-2-ylchromen-2-one;7-(dibutylamino)-3-(7-ethylbenzo[e][1,3]benzothiazol-2-yl)-4-propan-2-ylchromen-2-one;7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzoxazol-2-yl)chromen-2-one.

Molecular Properties

Compound Name3-(7-tert-butylbenzo[e][1,3]benzothiazol-2-yl)-7-[butyl(ethyl)amino]-2-oxochromene-4-carbonitrile;7-(dibutylamino)-3-(7-ethylbenzo[e][1,3]benzoselenazol-2-yl)-4-propan-2-ylchromen-2-one;7-(dibutylamino)-3-(7-ethylbenzo[e][1,3]benzothiazol-2-yl)-4-propan-2-ylchromen-2-one;7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzoxazol-2-yl)chromen-2-one
PubChem CID159972529
Molecular FormulaC147H151N11O11S3Se
Molecular Weight2423.05 g/mol
Exact Mass2421.99
IUPAC Name3-(7-tert-butylbenzo[e][1,3]benzothiazol-2-yl)-7-[butyl(ethyl)amino]-2-oxochromene-4-carbonitrile;7-(dibutylamino)-3-(7-ethylbenzo[e][1,3]benzoselenazol-2-yl)-4-propan-2-ylchromen-2-one;7-(dibutylamino)-3-(7-ethylbenzo[e][1,3]benzothiazol-2-yl)-4-propan-2-ylchromen-2-one;7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzoxazol-2-yl)chromen-2-one
SMILESCCCCN(CC)c1ccc2c(C#N)c(-c3nc4c(ccc5cc(C(C)(C)C)ccc54)s3)c(=O)oc2c1.CCCCN(CCCC)c1ccc2c(C(C)C)c(-c3nc4c(ccc5cc(CC)ccc54)[se]3)c(=O)oc2c1.CCCCN(CCCC)c1ccc2c(C(C)C)c(-c3nc4c(ccc5cc(CC)ccc54)s3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4c(ccc5cc(C)ccc54)o3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4c(ccc5cc(C)ccc54)s3)c(=O)oc2c1
InChIInChI=1S/C33H38N2O2S.C33H38N2O2Se.C31H31N3O2S.C25H22N2O3.C25H22N2O2S/c2*1-6-9-17-35(18-10-7-2)24-13-15-26-27(20-24)37-33(36)30(29(26)21(4)5)32-34-31-25-14-11-22(8-3)19-23(25)12-16-28(31)38-32;1-6-8-15-34(7-2)21-11-13-23-24(18-32)27(30(35)36-25(23)17-21)29-33-28-22-12-10-20(31(3,4)5)16-19(22)9-14-26(28)37-29;1-4-27(5-2)18-9-7-17-13-20(25(28)30-22(17)14-18)24-26-23-19-10-6-15(3)12-16(19)8-11-21(23)29-24;1-4-27(5-2)18-9-7-17-13-20(25(28)29-21(17)14-18)24-26-23-19-10-6-15(3)12-16(19)8-11-22(23)30-24/h2*11-16,19-21H,6-10,17-18H2,1-5H3;9-14,16-17H,6-8,15H2,1-5H3;2*6-14H,4-5H2,1-3H3
InChIKeyOESRFYLLNRVYRM-UHFFFAOYSA-N
XLogP37.93
TPSA268.63 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds34
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002423.05
LogP ≤ 537.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 3-(7-tert-butylbenzo[e][1,3]benzothiazol-2-yl)-7-[butyl(ethyl)amino]-2-oxochromene-4-carbonitrile;7-(dibutylamino)-3-(7-ethylbenzo[e][1,3]benzoselenazol-2-yl)-4-propan-2-ylchromen-2-one;7-(dibutylamino)-3-(7-ethylbenzo[e][1,3]benzothiazol-2-yl)-4-propan-2-ylchromen-2-one;7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzoxazol-2-yl)chromen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(7-tert-butylbenzo[e][1,3]benzothiazol-2-yl)-7-[butyl(ethyl)amino]-2-oxochromene-4-carbonitrile;7-(dibutylamino)-3-(7-ethylbenzo[e][1,3]benzoselenazol-2-yl)-4-propan-2-ylchromen-2-one;7-(dibutylamino)-3-(7-ethylbenzo[e][1,3]benzothiazol-2-yl)-4-propan-2-ylchromen-2-one;7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzoxazol-2-yl)chromen-2-one?
The IUPAC name of 3-(7-tert-butylbenzo[e][1,3]benzothiazol-2-yl)-7-[butyl(ethyl)amino]-2-oxochromene-4-carbonitrile;7-(dibutylamino)-3-(7-ethylbenzo[e][1,3]benzoselenazol-2-yl)-4-propan-2-ylchromen-2-one;7-(dibutylamino)-3-(7-ethylbenzo[e][1,3]benzothiazol-2-yl)-4-propan-2-ylchromen-2-one;7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzoxazol-2-yl)chromen-2-one (CID 159972529) is 3-(7-tert-butylbenzo[e][1,3]benzothiazol-2-yl)-7-[butyl(ethyl)amino]-2-oxochromene-4-carbonitrile;7-(dibutylamino)-3-(7-ethylbenzo[e][1,3]benzoselenazol-2-yl)-4-propan-2-ylchromen-2-one;7-(dibutylamino)-3-(7-ethylbenzo[e][1,3]benzothiazol-2-yl)-4-propan-2-ylchromen-2-one;7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzoxazol-2-yl)chromen-2-one.
What is the SMILES notation for 3-(7-tert-butylbenzo[e][1,3]benzothiazol-2-yl)-7-[butyl(ethyl)amino]-2-oxochromene-4-carbonitrile;7-(dibutylamino)-3-(7-ethylbenzo[e][1,3]benzoselenazol-2-yl)-4-propan-2-ylchromen-2-one;7-(dibutylamino)-3-(7-ethylbenzo[e][1,3]benzothiazol-2-yl)-4-propan-2-ylchromen-2-one;7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzoxazol-2-yl)chromen-2-one?
The canonical SMILES for 3-(7-tert-butylbenzo[e][1,3]benzothiazol-2-yl)-7-[butyl(ethyl)amino]-2-oxochromene-4-carbonitrile;7-(dibutylamino)-3-(7-ethylbenzo[e][1,3]benzoselenazol-2-yl)-4-propan-2-ylchromen-2-one;7-(dibutylamino)-3-(7-ethylbenzo[e][1,3]benzothiazol-2-yl)-4-propan-2-ylchromen-2-one;7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzoxazol-2-yl)chromen-2-one is CCCCN(CC)c1ccc2c(C#N)c(-c3nc4c(ccc5cc(C(C)(C)C)ccc54)s3)c(=O)oc2c1.CCCCN(CCCC)c1ccc2c(C(C)C)c(-c3nc4c(ccc5cc(CC)ccc54)[se]3)c(=O)oc2c1.CCCCN(CCCC)c1ccc2c(C(C)C)c(-c3nc4c(ccc5cc(CC)ccc54)s3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4c(ccc5cc(C)ccc54)o3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4c(ccc5cc(C)ccc54)s3)c(=O)oc2c1.
What is the InChIKey of 3-(7-tert-butylbenzo[e][1,3]benzothiazol-2-yl)-7-[butyl(ethyl)amino]-2-oxochromene-4-carbonitrile;7-(dibutylamino)-3-(7-ethylbenzo[e][1,3]benzoselenazol-2-yl)-4-propan-2-ylchromen-2-one;7-(dibutylamino)-3-(7-ethylbenzo[e][1,3]benzothiazol-2-yl)-4-propan-2-ylchromen-2-one;7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzoxazol-2-yl)chromen-2-one?
The InChIKey is OESRFYLLNRVYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O2S.C33H38N2O2Se.C31H31N3O2S.C25H22N2O3.C25H22N2O2S/c2*1-6-9-17-35(18-10-7-2)24-13-15-26-27(20-24)37-33(36)30(29(26)21(4)5)32-34-31-25-14-11-22(8-3)19-23(25)12-16-28(31)38-32;1-6-8-15-34(7-2)21-11-13-23-24(18-32)27(30(35)36-25(23)17-21)29-33-28-22-12-10-20(31(3,4)5)16-19(22)9-14-26(28)37-29;1-4-27(5-2)18-9-7-17-13-20(25(28)30-22(17)14-18)24-26-23-19-10-6-15(3)12-16(19)8-11-21(23)29-24;1-4-27(5-2)18-9-7-17-13-20(25(28)29-21(17)14-18)24-26-23-19-10-6-15(3)12-16(19)8-11-22(23)30-24/h2*11-16,19-21H,6-10,17-18H2,1-5H3;9-14,16-17H,6-8,15H2,1-5H3;2*6-14H,4-5H2,1-3H3.
What are the key properties of 3-(7-tert-butylbenzo[e][1,3]benzothiazol-2-yl)-7-[butyl(ethyl)amino]-2-oxochromene-4-carbonitrile;7-(dibutylamino)-3-(7-ethylbenzo[e][1,3]benzoselenazol-2-yl)-4-propan-2-ylchromen-2-one;7-(dibutylamino)-3-(7-ethylbenzo[e][1,3]benzothiazol-2-yl)-4-propan-2-ylchromen-2-one;7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzoxazol-2-yl)chromen-2-one?
3-(7-tert-butylbenzo[e][1,3]benzothiazol-2-yl)-7-[butyl(ethyl)amino]-2-oxochromene-4-carbonitrile;7-(dibutylamino)-3-(7-ethylbenzo[e][1,3]benzoselenazol-2-yl)-4-propan-2-ylchromen-2-one;7-(dibutylamino)-3-(7-ethylbenzo[e][1,3]benzothiazol-2-yl)-4-propan-2-ylchromen-2-one;7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzoxazol-2-yl)chromen-2-one has a molecular weight of 2423.05 g/mol, XLogP of 37.93, 34 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-tert-butylbenzo[e][1,3]benzothiazol-2-yl)-7-[butyl(ethyl)amino]-2-oxochromene-4-carbonitrile;7-(dibutylamino)-3-(7-ethylbenzo[e][1,3]benzoselenazol-2-yl)-4-propan-2-ylchromen-2-one;7-(dibutylamino)-3-(7-ethylbenzo[e][1,3]benzothiazol-2-yl)-4-propan-2-ylchromen-2-one;7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzoxazol-2-yl)chromen-2-one is sourced from PubChem (CID 159972529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).