3-(2-hexyl-1,3-thiazol-5-yl)-6-hydroxy-7-phenylchromen-2-one

C24H23NO3S — CID 44522035

IUPAC3-(2-hexyl-1,3-thiazol-5-yl)-6-hydroxy-7-phenylchromen-2-one
SMILESCCCCCCc1ncc(-c2cc3cc(O)c(-c4ccccc4)cc3oc2=O)s1
InChIInChI=1S/C24H23NO3S/c1-2-3-4-8-11-23-25-15-22(29-23)19-12-17-13-20(26)18(14-21(17)28-24(19)27)16-9-6-5-7-10-16/h5-7,9-10,12-15,26H,2-4,8,11H2,1H3
InChIKeyALNVBUHEXXHOFC-UHFFFAOYSA-N
MW405.52 g/mol
LogP6.41
Rot. Bonds7

About 3-(2-hexyl-1,3-thiazol-5-yl)-6-hydroxy-7-phenylchromen-2-one

3-(2-hexyl-1,3-thiazol-5-yl)-6-hydroxy-7-phenylchromen-2-one (PubChem CID 44522035) has the molecular formula C24H23NO3S and a molecular weight of 405.52 g/mol. Its IUPAC name is 3-(2-hexyl-1,3-thiazol-5-yl)-6-hydroxy-7-phenylchromen-2-one.

Molecular Properties

Compound Name3-(2-hexyl-1,3-thiazol-5-yl)-6-hydroxy-7-phenylchromen-2-one
PubChem CID44522035
Molecular FormulaC24H23NO3S
Molecular Weight405.52 g/mol
Exact Mass405.14
IUPAC Name3-(2-hexyl-1,3-thiazol-5-yl)-6-hydroxy-7-phenylchromen-2-one
SMILESCCCCCCc1ncc(-c2cc3cc(O)c(-c4ccccc4)cc3oc2=O)s1
InChIInChI=1S/C24H23NO3S/c1-2-3-4-8-11-23-25-15-22(29-23)19-12-17-13-20(26)18(14-21(17)28-24(19)27)16-9-6-5-7-10-16/h5-7,9-10,12-15,26H,2-4,8,11H2,1H3
InChIKeyALNVBUHEXXHOFC-UHFFFAOYSA-N
XLogP6.41
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 56.41
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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Frequently Asked Questions

What is the IUPAC name of 3-(2-hexyl-1,3-thiazol-5-yl)-6-hydroxy-7-phenylchromen-2-one?
The IUPAC name of 3-(2-hexyl-1,3-thiazol-5-yl)-6-hydroxy-7-phenylchromen-2-one (CID 44522035) is 3-(2-hexyl-1,3-thiazol-5-yl)-6-hydroxy-7-phenylchromen-2-one.
What is the SMILES notation for 3-(2-hexyl-1,3-thiazol-5-yl)-6-hydroxy-7-phenylchromen-2-one?
The canonical SMILES for 3-(2-hexyl-1,3-thiazol-5-yl)-6-hydroxy-7-phenylchromen-2-one is CCCCCCc1ncc(-c2cc3cc(O)c(-c4ccccc4)cc3oc2=O)s1.
What is the InChIKey of 3-(2-hexyl-1,3-thiazol-5-yl)-6-hydroxy-7-phenylchromen-2-one?
The InChIKey is ALNVBUHEXXHOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO3S/c1-2-3-4-8-11-23-25-15-22(29-23)19-12-17-13-20(26)18(14-21(17)28-24(19)27)16-9-6-5-7-10-16/h5-7,9-10,12-15,26H,2-4,8,11H2,1H3.
What are the key properties of 3-(2-hexyl-1,3-thiazol-5-yl)-6-hydroxy-7-phenylchromen-2-one?
3-(2-hexyl-1,3-thiazol-5-yl)-6-hydroxy-7-phenylchromen-2-one has a molecular weight of 405.52 g/mol, XLogP of 6.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hexyl-1,3-thiazol-5-yl)-6-hydroxy-7-phenylchromen-2-one is sourced from PubChem (CID 44522035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).