3-(5-butyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one

C24H26N2O2S — CID 22088884

IUPAC3-(5-butyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one
SMILESCCCCc1ccc2sc(-c3cc4ccc(N(CC)CC)cc4oc3=O)nc2c1
InChIInChI=1S/C24H26N2O2S/c1-4-7-8-16-9-12-22-20(13-16)25-23(29-22)19-14-17-10-11-18(26(5-2)6-3)15-21(17)28-24(19)27/h9-15H,4-8H2,1-3H3
InChIKeyNFZWETBQBHWBPL-UHFFFAOYSA-N
MW406.55 g/mol
LogP6.26
Rot. Bonds7

About 3-(5-butyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one

3-(5-butyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one (PubChem CID 22088884) has the molecular formula C24H26N2O2S and a molecular weight of 406.55 g/mol. Its IUPAC name is 3-(5-butyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one.

Molecular Properties

Compound Name3-(5-butyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one
PubChem CID22088884
Molecular FormulaC24H26N2O2S
Molecular Weight406.55 g/mol
Exact Mass406.17
IUPAC Name3-(5-butyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one
SMILESCCCCc1ccc2sc(-c3cc4ccc(N(CC)CC)cc4oc3=O)nc2c1
InChIInChI=1S/C24H26N2O2S/c1-4-7-8-16-9-12-22-20(13-16)25-23(29-22)19-14-17-10-11-18(26(5-2)6-3)15-21(17)28-24(19)27/h9-15H,4-8H2,1-3H3
InChIKeyNFZWETBQBHWBPL-UHFFFAOYSA-N
XLogP6.26
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.55
LogP ≤ 56.26
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
bis(3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one);iridium;(Z)-pent-2-ene-2,4-diol
CID 11636602
(10S)-5-(1,3-benzothiazol-2-yl)-10-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-5-yl]methyl]-10,16,16-trimethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 126565442
3-(1,3-benzothiazol-2-yl)-7-[ethenyl(ethyl)amino]chromen-2-one
CID 58895602
2-[7-(diethylamino)-2-oxochromen-3-yl]-N-(3-methoxypropyl)-1,3-benzothiazole-6-sulfonamide
CID 15538581
(4-ethenylphenyl)methyl 2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazole-6-carboxylate
CID 20723911
3-(1,3-benzothiazol-2-yl)-7-(pentylamino)chromen-2-one
CID 162774158
2-[butyl-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]sulfanyl]amino]ethyl 2-methylprop-2-enoate
CID 171502572
3-(2-amino-1,3-thiazol-4-yl)-7-(diethylamino)chromen-2-one
CID 13126342
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

Frequently Asked Questions

What is the IUPAC name of 3-(5-butyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one?
The IUPAC name of 3-(5-butyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one (CID 22088884) is 3-(5-butyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one.
What is the SMILES notation for 3-(5-butyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one?
The canonical SMILES for 3-(5-butyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one is CCCCc1ccc2sc(-c3cc4ccc(N(CC)CC)cc4oc3=O)nc2c1.
What is the InChIKey of 3-(5-butyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one?
The InChIKey is NFZWETBQBHWBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2S/c1-4-7-8-16-9-12-22-20(13-16)25-23(29-22)19-14-17-10-11-18(26(5-2)6-3)15-21(17)28-24(19)27/h9-15H,4-8H2,1-3H3.
What are the key properties of 3-(5-butyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one?
3-(5-butyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one has a molecular weight of 406.55 g/mol, XLogP of 6.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-butyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one is sourced from PubChem (CID 22088884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).