7-(diethylamino)-3-(4,7-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(5,6-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(4,5,6,7-tetraphenyl-1,3-benzothiazol-2-yl)chromen-2-one

C108H86N6O6S3 — CID 159784749

IUPAC7-(diethylamino)-3-(4,7-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(5,6-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(4,5,6,7-tetraphenyl-1,3-benzothiazol-2-yl)chromen-2-one
SMILESCCN(CC)c1ccc2cc(-c3nc4c(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c4s3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4c(-c5ccccc5)ccc(-c5ccccc5)c4s3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4cc(-c5ccccc5)c(-c5ccccc5)cc4s3)c(=O)oc2c1
InChIInChI=1S/C44H34N2O2S.2C32H26N2O2S/c1-3-46(4-2)34-26-25-33-27-35(44(47)48-36(33)28-34)43-45-41-39(31-21-13-7-14-22-31)37(29-17-9-5-10-18-29)38(30-19-11-6-12-20-30)40(42(41)49-43)32-23-15-8-16-24-32;1-3-34(4-2)24-16-15-23-17-27(32(35)36-29(23)18-24)31-33-28-19-25(21-11-7-5-8-12-21)26(20-30(28)37-31)22-13-9-6-10-14-22;1-3-34(4-2)24-16-15-23-19-27(32(35)36-28(23)20-24)31-33-29-25(21-11-7-5-8-12-21)17-18-26(30(29)37-31)22-13-9-6-10-14-22/h5-28H,3-4H2,1-2H3;2*5-20H,3-4H2,1-2H3
InChIKeyNHURBYJSVYTYDG-UHFFFAOYSA-N
MW1660.11 g/mol
LogP28.08
Rot. Bonds20

About 7-(diethylamino)-3-(4,7-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(5,6-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(4,5,6,7-tetraphenyl-1,3-benzothiazol-2-yl)chromen-2-one

7-(diethylamino)-3-(4,7-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(5,6-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(4,5,6,7-tetraphenyl-1,3-benzothiazol-2-yl)chromen-2-one (PubChem CID 159784749) has the molecular formula C108H86N6O6S3 and a molecular weight of 1660.11 g/mol. Its IUPAC name is 7-(diethylamino)-3-(4,7-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(5,6-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(4,5,6,7-tetraphenyl-1,3-benzothiazol-2-yl)chromen-2-one.

Molecular Properties

Compound Name7-(diethylamino)-3-(4,7-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(5,6-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(4,5,6,7-tetraphenyl-1,3-benzothiazol-2-yl)chromen-2-one
PubChem CID159784749
Molecular FormulaC108H86N6O6S3
Molecular Weight1660.11 g/mol
Exact Mass1658.58
IUPAC Name7-(diethylamino)-3-(4,7-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(5,6-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(4,5,6,7-tetraphenyl-1,3-benzothiazol-2-yl)chromen-2-one
SMILESCCN(CC)c1ccc2cc(-c3nc4c(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c4s3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4c(-c5ccccc5)ccc(-c5ccccc5)c4s3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4cc(-c5ccccc5)c(-c5ccccc5)cc4s3)c(=O)oc2c1
InChIInChI=1S/C44H34N2O2S.2C32H26N2O2S/c1-3-46(4-2)34-26-25-33-27-35(44(47)48-36(33)28-34)43-45-41-39(31-21-13-7-14-22-31)37(29-17-9-5-10-18-29)38(30-19-11-6-12-20-30)40(42(41)49-43)32-23-15-8-16-24-32;1-3-34(4-2)24-16-15-23-17-27(32(35)36-29(23)18-24)31-33-28-19-25(21-11-7-5-8-12-21)26(20-30(28)37-31)22-13-9-6-10-14-22;1-3-34(4-2)24-16-15-23-19-27(32(35)36-28(23)20-24)31-33-29-25(21-11-7-5-8-12-21)17-18-26(30(29)37-31)22-13-9-6-10-14-22/h5-28H,3-4H2,1-2H3;2*5-20H,3-4H2,1-2H3
InChIKeyNHURBYJSVYTYDG-UHFFFAOYSA-N
XLogP28.08
TPSA139.02 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001660.11
LogP ≤ 528.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 7-(diethylamino)-3-(4,7-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(5,6-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(4,5,6,7-tetraphenyl-1,3-benzothiazol-2-yl)chromen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-3-(4,7-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(5,6-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(4,5,6,7-tetraphenyl-1,3-benzothiazol-2-yl)chromen-2-one?
The IUPAC name of 7-(diethylamino)-3-(4,7-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(5,6-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(4,5,6,7-tetraphenyl-1,3-benzothiazol-2-yl)chromen-2-one (CID 159784749) is 7-(diethylamino)-3-(4,7-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(5,6-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(4,5,6,7-tetraphenyl-1,3-benzothiazol-2-yl)chromen-2-one.
What is the SMILES notation for 7-(diethylamino)-3-(4,7-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(5,6-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(4,5,6,7-tetraphenyl-1,3-benzothiazol-2-yl)chromen-2-one?
The canonical SMILES for 7-(diethylamino)-3-(4,7-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(5,6-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(4,5,6,7-tetraphenyl-1,3-benzothiazol-2-yl)chromen-2-one is CCN(CC)c1ccc2cc(-c3nc4c(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c4s3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4c(-c5ccccc5)ccc(-c5ccccc5)c4s3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4cc(-c5ccccc5)c(-c5ccccc5)cc4s3)c(=O)oc2c1.
What is the InChIKey of 7-(diethylamino)-3-(4,7-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(5,6-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(4,5,6,7-tetraphenyl-1,3-benzothiazol-2-yl)chromen-2-one?
The InChIKey is NHURBYJSVYTYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34N2O2S.2C32H26N2O2S/c1-3-46(4-2)34-26-25-33-27-35(44(47)48-36(33)28-34)43-45-41-39(31-21-13-7-14-22-31)37(29-17-9-5-10-18-29)38(30-19-11-6-12-20-30)40(42(41)49-43)32-23-15-8-16-24-32;1-3-34(4-2)24-16-15-23-17-27(32(35)36-29(23)18-24)31-33-28-19-25(21-11-7-5-8-12-21)26(20-30(28)37-31)22-13-9-6-10-14-22;1-3-34(4-2)24-16-15-23-19-27(32(35)36-28(23)20-24)31-33-29-25(21-11-7-5-8-12-21)17-18-26(30(29)37-31)22-13-9-6-10-14-22/h5-28H,3-4H2,1-2H3;2*5-20H,3-4H2,1-2H3.
What are the key properties of 7-(diethylamino)-3-(4,7-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(5,6-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(4,5,6,7-tetraphenyl-1,3-benzothiazol-2-yl)chromen-2-one?
7-(diethylamino)-3-(4,7-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(5,6-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(4,5,6,7-tetraphenyl-1,3-benzothiazol-2-yl)chromen-2-one has a molecular weight of 1660.11 g/mol, XLogP of 28.08, 20 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-3-(4,7-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(5,6-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(4,5,6,7-tetraphenyl-1,3-benzothiazol-2-yl)chromen-2-one is sourced from PubChem (CID 159784749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).