3-(1,3-benzothiazol-2-yl)-7-(pentylamino)chromen-2-one

C21H20N2O2S — CID 162774158

IUPAC3-(1,3-benzothiazol-2-yl)-7-(pentylamino)chromen-2-one
SMILESCCCCCNc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1
InChIInChI=1S/C21H20N2O2S/c1-2-3-6-11-22-15-10-9-14-12-16(21(24)25-18(14)13-15)20-23-17-7-4-5-8-19(17)26-20/h4-5,7-10,12-13,22H,2-3,6,11H2,1H3
InChIKeyJJIUTQXEYPNOSS-UHFFFAOYSA-N
MW364.47 g/mol
LogP5.67
Rot. Bonds6

About 3-(1,3-benzothiazol-2-yl)-7-(pentylamino)chromen-2-one

3-(1,3-benzothiazol-2-yl)-7-(pentylamino)chromen-2-one (PubChem CID 162774158) has the molecular formula C21H20N2O2S and a molecular weight of 364.47 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-(pentylamino)chromen-2-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-(pentylamino)chromen-2-one
PubChem CID162774158
Molecular FormulaC21H20N2O2S
Molecular Weight364.47 g/mol
Exact Mass364.12
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-(pentylamino)chromen-2-one
SMILESCCCCCNc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1
InChIInChI=1S/C21H20N2O2S/c1-2-3-6-11-22-15-10-9-14-12-16(21(24)25-18(14)13-15)20-23-17-7-4-5-8-19(17)26-20/h4-5,7-10,12-13,22H,2-3,6,11H2,1H3
InChIKeyJJIUTQXEYPNOSS-UHFFFAOYSA-N
XLogP5.67
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.47
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] butanoate
CID 1402242
3-(1,3-benzothiazol-2-yl)-7-[ethenyl(ethyl)amino]chromen-2-one
CID 58895602
2-(1,3-benzothiazol-2-yl)-N-butylaniline
CID 83380537
4-methyl-2-[2-oxo-7-(3-sulfopropylamino)chromen-3-yl]-1,3-thiazole-5-carboxylic acid
CID 162712739
3-(1,3-benzothiazol-2-yl)-7-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]chromen-2-one
CID 59685525
6-[[3-(1,3-benzothiazol-2-yl)-2-oxo-6-sulfochromen-7-yl]amino]hexanoic acid
CID 138560308
3-(1,3-benzothiazol-2-yl)-7-(dibutylamino)chromene-2-thione
CID 54502674
3-(5-butyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one
CID 22088884
3-(1,3-benzothiazol-2-yl)-7-(4-methyl-5-phenyltriazol-2-yl)chromen-2-one
CID 88742087
3-(1,3-benzothiazol-2-yl)-8-[(dibutylamino)methyl]-7-hydroxychromen-2-one
CID 136753014
[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfamic acid
CID 155086976
3-(1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one
CID 71621990

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-(pentylamino)chromen-2-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-(pentylamino)chromen-2-one (CID 162774158) is 3-(1,3-benzothiazol-2-yl)-7-(pentylamino)chromen-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-(pentylamino)chromen-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-(pentylamino)chromen-2-one is CCCCCNc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-(pentylamino)chromen-2-one?
The InChIKey is JJIUTQXEYPNOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2S/c1-2-3-6-11-22-15-10-9-14-12-16(21(24)25-18(14)13-15)20-23-17-7-4-5-8-19(17)26-20/h4-5,7-10,12-13,22H,2-3,6,11H2,1H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-(pentylamino)chromen-2-one?
3-(1,3-benzothiazol-2-yl)-7-(pentylamino)chromen-2-one has a molecular weight of 364.47 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-7-(pentylamino)chromen-2-one is sourced from PubChem (CID 162774158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).