7-(6-aminohexanoyl)-3-(1,3-benzothiazol-2-yl)-4-hydroxychromen-2-one

C22H20N2O4S — CID 137182501

IUPAC7-(6-aminohexanoyl)-3-(1,3-benzothiazol-2-yl)-4-hydroxychromen-2-one
SMILESNCCCCCC(=O)c1ccc2c(O)c(-c3nc4ccccc4s3)c(=O)oc2c1
InChIInChI=1S/C22H20N2O4S/c23-11-5-1-2-7-16(25)13-9-10-14-17(12-13)28-22(27)19(20(14)26)21-24-15-6-3-4-8-18(15)29-21/h3-4,6,8-10,12,26H,1-2,5,7,11,23H2
InChIKeyLLDVXNAVABLULC-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.48
Rot. Bonds7

About 7-(6-aminohexanoyl)-3-(1,3-benzothiazol-2-yl)-4-hydroxychromen-2-one

7-(6-aminohexanoyl)-3-(1,3-benzothiazol-2-yl)-4-hydroxychromen-2-one (PubChem CID 137182501) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is 7-(6-aminohexanoyl)-3-(1,3-benzothiazol-2-yl)-4-hydroxychromen-2-one.

Molecular Properties

Compound Name7-(6-aminohexanoyl)-3-(1,3-benzothiazol-2-yl)-4-hydroxychromen-2-one
PubChem CID137182501
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name7-(6-aminohexanoyl)-3-(1,3-benzothiazol-2-yl)-4-hydroxychromen-2-one
SMILESNCCCCCC(=O)c1ccc2c(O)c(-c3nc4ccccc4s3)c(=O)oc2c1
InChIInChI=1S/C22H20N2O4S/c23-11-5-1-2-7-16(25)13-9-10-14-17(12-13)28-22(27)19(20(14)26)21-24-15-6-3-4-8-18(15)29-21/h3-4,6,8-10,12,26H,1-2,5,7,11,23H2
InChIKeyLLDVXNAVABLULC-UHFFFAOYSA-N
XLogP4.48
TPSA106.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-(1,3-benzothiazol-2-yl)-6-hydroxybenzo[f]chromen-3-one
CID 136738571
3-(1,3-benzothiazol-2-yl)-7-[(3,4-dihydroxyphenyl)methoxy]-2-oxochromene-4-carbonitrile
CID 88988942
N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-3-oxobenzo[f]chromene-2-carboxamide
CID 16874501
3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4-dimethoxyphosphanylchromen-2-one
CID 135294150
(2,6-dimethoxyphenyl) 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate
CID 87516961
8-(1,3-benzothiazol-2-yl)-7-hydroxy-4-methylchromen-2-one
CID 136912374
3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 5449425
6-[[3-(1,3-benzothiazol-2-yl)-2-oxo-6-sulfochromen-7-yl]amino]hexanoic acid
CID 138560308
[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] butanoate
CID 1402242
4-(1,3-benzothiazol-2-yl)benzamide
CID 28689293
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 52545467
4-[2,7-bis(1,3-benzothiazol-2-yl)-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
CID 136706155

Frequently Asked Questions

What is the IUPAC name of 7-(6-aminohexanoyl)-3-(1,3-benzothiazol-2-yl)-4-hydroxychromen-2-one?
The IUPAC name of 7-(6-aminohexanoyl)-3-(1,3-benzothiazol-2-yl)-4-hydroxychromen-2-one (CID 137182501) is 7-(6-aminohexanoyl)-3-(1,3-benzothiazol-2-yl)-4-hydroxychromen-2-one.
What is the SMILES notation for 7-(6-aminohexanoyl)-3-(1,3-benzothiazol-2-yl)-4-hydroxychromen-2-one?
The canonical SMILES for 7-(6-aminohexanoyl)-3-(1,3-benzothiazol-2-yl)-4-hydroxychromen-2-one is NCCCCCC(=O)c1ccc2c(O)c(-c3nc4ccccc4s3)c(=O)oc2c1.
What is the InChIKey of 7-(6-aminohexanoyl)-3-(1,3-benzothiazol-2-yl)-4-hydroxychromen-2-one?
The InChIKey is LLDVXNAVABLULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c23-11-5-1-2-7-16(25)13-9-10-14-17(12-13)28-22(27)19(20(14)26)21-24-15-6-3-4-8-18(15)29-21/h3-4,6,8-10,12,26H,1-2,5,7,11,23H2.
What are the key properties of 7-(6-aminohexanoyl)-3-(1,3-benzothiazol-2-yl)-4-hydroxychromen-2-one?
7-(6-aminohexanoyl)-3-(1,3-benzothiazol-2-yl)-4-hydroxychromen-2-one has a molecular weight of 408.48 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-aminohexanoyl)-3-(1,3-benzothiazol-2-yl)-4-hydroxychromen-2-one is sourced from PubChem (CID 137182501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).