3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-tert-butyl-2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole

C46H44N4O4S2 — CID 158822655

IUPAC3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-tert-butyl-2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole
SMILESCC(C)(C)c1ccc2oc(-c3ccc(-c4nc5cc(C(C)(C)C)ccc5o4)s3)nc2c1.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1
InChIInChI=1S/C26H26N2O2S.C20H18N2O2S/c1-25(2,3)15-7-9-19-17(13-15)27-23(29-19)21-11-12-22(31-21)24-28-18-14-16(26(4,5)6)8-10-20(18)30-24;1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19/h7-14H,1-6H3;5-12H,3-4H2,1-2H3
InChIKeyIWBIYQGNQCGVCD-UHFFFAOYSA-N
MW781.02 g/mol
LogP12.88
Rot. Bonds6

About 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-tert-butyl-2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole

3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-tert-butyl-2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole (PubChem CID 158822655) has the molecular formula C46H44N4O4S2 and a molecular weight of 781.02 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-tert-butyl-2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-tert-butyl-2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole
PubChem CID158822655
Molecular FormulaC46H44N4O4S2
Molecular Weight781.02 g/mol
Exact Mass780.28
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-tert-butyl-2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole
SMILESCC(C)(C)c1ccc2oc(-c3ccc(-c4nc5cc(C(C)(C)C)ccc5o4)s3)nc2c1.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1
InChIInChI=1S/C26H26N2O2S.C20H18N2O2S/c1-25(2,3)15-7-9-19-17(13-15)27-23(29-19)21-11-12-22(31-21)24-28-18-14-16(26(4,5)6)8-10-20(18)30-24;1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19/h7-14H,1-6H3;5-12H,3-4H2,1-2H3
InChIKeyIWBIYQGNQCGVCD-UHFFFAOYSA-N
XLogP12.88
TPSA98.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.02
LogP ≤ 512.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-tert-butyl-2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-tert-butyl-2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole (CID 158822655) is 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-tert-butyl-2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-tert-butyl-2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-tert-butyl-2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole is CC(C)(C)c1ccc2oc(-c3ccc(-c4nc5cc(C(C)(C)C)ccc5o4)s3)nc2c1.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-tert-butyl-2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole?
The InChIKey is IWBIYQGNQCGVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2S.C20H18N2O2S/c1-25(2,3)15-7-9-19-17(13-15)27-23(29-19)21-11-12-22(31-21)24-28-18-14-16(26(4,5)6)8-10-20(18)30-24;1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19/h7-14H,1-6H3;5-12H,3-4H2,1-2H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-tert-butyl-2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole?
3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-tert-butyl-2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole has a molecular weight of 781.02 g/mol, XLogP of 12.88, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-tert-butyl-2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 158822655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).