3-[4-(9H-fluoren-2-yl)-1,3-thiazol-2-yl]-6-hexyl-7-hydroxychromen-2-one

C31H27NO3S — CID 135491552

IUPAC3-[4-(9H-fluoren-2-yl)-1,3-thiazol-2-yl]-6-hexyl-7-hydroxychromen-2-one
SMILESCCCCCCc1cc2cc(-c3nc(-c4ccc5c(c4)Cc4ccccc4-5)cs3)c(=O)oc2cc1O
InChIInChI=1S/C31H27NO3S/c1-2-3-4-5-9-21-15-23-16-26(31(34)35-29(23)17-28(21)33)30-32-27(18-36-30)20-11-12-25-22(14-20)13-19-8-6-7-10-24(19)25/h6-8,10-12,14-18,33H,2-5,9,13H2,1H3
InChIKeyXEHVAUNUJXZRJR-UHFFFAOYSA-N
MW493.63 g/mol
LogP7.98
Rot. Bonds7

About 3-[4-(9H-fluoren-2-yl)-1,3-thiazol-2-yl]-6-hexyl-7-hydroxychromen-2-one

3-[4-(9H-fluoren-2-yl)-1,3-thiazol-2-yl]-6-hexyl-7-hydroxychromen-2-one (PubChem CID 135491552) has the molecular formula C31H27NO3S and a molecular weight of 493.63 g/mol. Its IUPAC name is 3-[4-(9H-fluoren-2-yl)-1,3-thiazol-2-yl]-6-hexyl-7-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[4-(9H-fluoren-2-yl)-1,3-thiazol-2-yl]-6-hexyl-7-hydroxychromen-2-one
PubChem CID135491552
Molecular FormulaC31H27NO3S
Molecular Weight493.63 g/mol
Exact Mass493.17
IUPAC Name3-[4-(9H-fluoren-2-yl)-1,3-thiazol-2-yl]-6-hexyl-7-hydroxychromen-2-one
SMILESCCCCCCc1cc2cc(-c3nc(-c4ccc5c(c4)Cc4ccccc4-5)cs3)c(=O)oc2cc1O
InChIInChI=1S/C31H27NO3S/c1-2-3-4-5-9-21-15-23-16-26(31(34)35-29(23)17-28(21)33)30-32-27(18-36-30)20-11-12-25-22(14-20)13-19-8-6-7-10-24(19)25/h6-8,10-12,14-18,33H,2-5,9,13H2,1H3
InChIKeyXEHVAUNUJXZRJR-UHFFFAOYSA-N
XLogP7.98
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.63
LogP ≤ 57.98
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-[4-(9H-fluoren-2-yl)-1,3-thiazol-2-yl]-6-hexyl-7-hydroxychromen-2-one?
The IUPAC name of 3-[4-(9H-fluoren-2-yl)-1,3-thiazol-2-yl]-6-hexyl-7-hydroxychromen-2-one (CID 135491552) is 3-[4-(9H-fluoren-2-yl)-1,3-thiazol-2-yl]-6-hexyl-7-hydroxychromen-2-one.
What is the SMILES notation for 3-[4-(9H-fluoren-2-yl)-1,3-thiazol-2-yl]-6-hexyl-7-hydroxychromen-2-one?
The canonical SMILES for 3-[4-(9H-fluoren-2-yl)-1,3-thiazol-2-yl]-6-hexyl-7-hydroxychromen-2-one is CCCCCCc1cc2cc(-c3nc(-c4ccc5c(c4)Cc4ccccc4-5)cs3)c(=O)oc2cc1O.
What is the InChIKey of 3-[4-(9H-fluoren-2-yl)-1,3-thiazol-2-yl]-6-hexyl-7-hydroxychromen-2-one?
The InChIKey is XEHVAUNUJXZRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27NO3S/c1-2-3-4-5-9-21-15-23-16-26(31(34)35-29(23)17-28(21)33)30-32-27(18-36-30)20-11-12-25-22(14-20)13-19-8-6-7-10-24(19)25/h6-8,10-12,14-18,33H,2-5,9,13H2,1H3.
What are the key properties of 3-[4-(9H-fluoren-2-yl)-1,3-thiazol-2-yl]-6-hexyl-7-hydroxychromen-2-one?
3-[4-(9H-fluoren-2-yl)-1,3-thiazol-2-yl]-6-hexyl-7-hydroxychromen-2-one has a molecular weight of 493.63 g/mol, XLogP of 7.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(9H-fluoren-2-yl)-1,3-thiazol-2-yl]-6-hexyl-7-hydroxychromen-2-one is sourced from PubChem (CID 135491552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).