6-hexyl-7-hydroxy-3-imidazo[2,1-b][1,3]benzothiazol-2-ylchromen-2-one

C24H22N2O3S — CID 5470407

IUPAC6-hexyl-7-hydroxy-3-imidazo[2,1-b][1,3]benzothiazol-2-ylchromen-2-one
SMILESCCCCCCc1cc2cc(-c3cn4c(n3)sc3ccccc34)c(=O)oc2cc1O
InChIInChI=1S/C24H22N2O3S/c1-2-3-4-5-8-15-11-16-12-17(23(28)29-21(16)13-20(15)27)18-14-26-19-9-6-7-10-22(19)30-24(26)25-18/h6-7,9-14,27H,2-5,8H2,1H3
InChIKeyKBGBYBXZSALCJS-UHFFFAOYSA-N
MW418.52 g/mol
LogP6.15
Rot. Bonds6

About 6-hexyl-7-hydroxy-3-imidazo[2,1-b][1,3]benzothiazol-2-ylchromen-2-one

6-hexyl-7-hydroxy-3-imidazo[2,1-b][1,3]benzothiazol-2-ylchromen-2-one (PubChem CID 5470407) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is 6-hexyl-7-hydroxy-3-imidazo[2,1-b][1,3]benzothiazol-2-ylchromen-2-one.

Molecular Properties

Compound Name6-hexyl-7-hydroxy-3-imidazo[2,1-b][1,3]benzothiazol-2-ylchromen-2-one
PubChem CID5470407
Molecular FormulaC24H22N2O3S
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC Name6-hexyl-7-hydroxy-3-imidazo[2,1-b][1,3]benzothiazol-2-ylchromen-2-one
SMILESCCCCCCc1cc2cc(-c3cn4c(n3)sc3ccccc34)c(=O)oc2cc1O
InChIInChI=1S/C24H22N2O3S/c1-2-3-4-5-8-15-11-16-12-17(23(28)29-21(16)13-20(15)27)18-14-26-19-9-6-7-10-22(19)30-24(26)25-18/h6-7,9-14,27H,2-5,8H2,1H3
InChIKeyKBGBYBXZSALCJS-UHFFFAOYSA-N
XLogP6.15
TPSA67.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hexyl-7-hydroxy-3-imidazo[2,1-b][1,3]benzothiazol-2-ylchromen-2-one?
The IUPAC name of 6-hexyl-7-hydroxy-3-imidazo[2,1-b][1,3]benzothiazol-2-ylchromen-2-one (CID 5470407) is 6-hexyl-7-hydroxy-3-imidazo[2,1-b][1,3]benzothiazol-2-ylchromen-2-one.
What is the SMILES notation for 6-hexyl-7-hydroxy-3-imidazo[2,1-b][1,3]benzothiazol-2-ylchromen-2-one?
The canonical SMILES for 6-hexyl-7-hydroxy-3-imidazo[2,1-b][1,3]benzothiazol-2-ylchromen-2-one is CCCCCCc1cc2cc(-c3cn4c(n3)sc3ccccc34)c(=O)oc2cc1O.
What is the InChIKey of 6-hexyl-7-hydroxy-3-imidazo[2,1-b][1,3]benzothiazol-2-ylchromen-2-one?
The InChIKey is KBGBYBXZSALCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3S/c1-2-3-4-5-8-15-11-16-12-17(23(28)29-21(16)13-20(15)27)18-14-26-19-9-6-7-10-22(19)30-24(26)25-18/h6-7,9-14,27H,2-5,8H2,1H3.
What are the key properties of 6-hexyl-7-hydroxy-3-imidazo[2,1-b][1,3]benzothiazol-2-ylchromen-2-one?
6-hexyl-7-hydroxy-3-imidazo[2,1-b][1,3]benzothiazol-2-ylchromen-2-one has a molecular weight of 418.52 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexyl-7-hydroxy-3-imidazo[2,1-b][1,3]benzothiazol-2-ylchromen-2-one is sourced from PubChem (CID 5470407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).