3-(7-cyclohexa-1,3,4,5-tetraen-1-yl-4,5,6-triphenyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one

C44H32N2O2S — CID 123958268

IUPAC3-(7-cyclohexa-1,3,4,5-tetraen-1-yl-4,5,6-triphenyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one
SMILESCCN(CC)c1ccc2cc(-c3nc4c(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c(C5=CC=C=C=C5)c4s3)c(=O)oc2c1
InChIInChI=1S/C44H32N2O2S/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/h5-7,9-15,17-28H,3-4H2,1-2H3
InChIKeyZRTYQMHGNUFGKF-UHFFFAOYSA-N
MW652.82 g/mol
LogP11.18
Rot. Bonds8

About 3-(7-cyclohexa-1,3,4,5-tetraen-1-yl-4,5,6-triphenyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one

3-(7-cyclohexa-1,3,4,5-tetraen-1-yl-4,5,6-triphenyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one (PubChem CID 123958268) has the molecular formula C44H32N2O2S and a molecular weight of 652.82 g/mol. Its IUPAC name is 3-(7-cyclohexa-1,3,4,5-tetraen-1-yl-4,5,6-triphenyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one.

Molecular Properties

Compound Name3-(7-cyclohexa-1,3,4,5-tetraen-1-yl-4,5,6-triphenyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one
PubChem CID123958268
Molecular FormulaC44H32N2O2S
Molecular Weight652.82 g/mol
Exact Mass652.22
IUPAC Name3-(7-cyclohexa-1,3,4,5-tetraen-1-yl-4,5,6-triphenyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one
SMILESCCN(CC)c1ccc2cc(-c3nc4c(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c(C5=CC=C=C=C5)c4s3)c(=O)oc2c1
InChIInChI=1S/C44H32N2O2S/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/h5-7,9-15,17-28H,3-4H2,1-2H3
InChIKeyZRTYQMHGNUFGKF-UHFFFAOYSA-N
XLogP11.18
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.82
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzothiazol-2-yl)chromen-2-one
CID 58927036
7-(diethylamino)-3-(5-methyl-1,3,4-thiadiazol-2-yl)chromen-2-one
CID 10519425
7-(diethylamino)-3-pyridin-3-ylchromen-2-one
CID 89474400
3-(3-chlorophenyl)-7-(diethylamino)chromen-2-one
CID 3518661
bis(3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one);iridium;(Z)-pent-2-ene-2,4-diol
CID 11636602
7-(diethylamino)-3-(3-methylphenyl)chromen-2-one
CID 87585315
7-(diethylamino)-3-[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]chromen-2-one
CID 88884676
7-(diethylamino)-3-[2-(2-hydroxyphenyl)-1,3-thiazol-4-yl]chromen-2-one
CID 136748921
3-(5-butyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one
CID 22088884
7-(diethylamino)-3-pyridin-1-ium-4-ylchromen-2-one;ethane
CID 142382157
7-(diethylamino)-3-[4-(N-naphthalen-1-ylanilino)phenyl]chromen-2-one
CID 58612991
3-(1,3-benzothiazol-2-yl)-7-[ethenyl(ethyl)amino]chromen-2-one
CID 58895602

Frequently Asked Questions

What is the IUPAC name of 3-(7-cyclohexa-1,3,4,5-tetraen-1-yl-4,5,6-triphenyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one?
The IUPAC name of 3-(7-cyclohexa-1,3,4,5-tetraen-1-yl-4,5,6-triphenyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one (CID 123958268) is 3-(7-cyclohexa-1,3,4,5-tetraen-1-yl-4,5,6-triphenyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one.
What is the SMILES notation for 3-(7-cyclohexa-1,3,4,5-tetraen-1-yl-4,5,6-triphenyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one?
The canonical SMILES for 3-(7-cyclohexa-1,3,4,5-tetraen-1-yl-4,5,6-triphenyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one is CCN(CC)c1ccc2cc(-c3nc4c(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c(C5=CC=C=C=C5)c4s3)c(=O)oc2c1.
What is the InChIKey of 3-(7-cyclohexa-1,3,4,5-tetraen-1-yl-4,5,6-triphenyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one?
The InChIKey is ZRTYQMHGNUFGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N2O2S/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/h5-7,9-15,17-28H,3-4H2,1-2H3.
What are the key properties of 3-(7-cyclohexa-1,3,4,5-tetraen-1-yl-4,5,6-triphenyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one?
3-(7-cyclohexa-1,3,4,5-tetraen-1-yl-4,5,6-triphenyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one has a molecular weight of 652.82 g/mol, XLogP of 11.18, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-cyclohexa-1,3,4,5-tetraen-1-yl-4,5,6-triphenyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one is sourced from PubChem (CID 123958268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).