6-hexyl-7-hydroxy-3-[2-(2-phenylethenyl)-1,3-thiazol-4-yl]chromen-2-one

C26H25NO3S — CID 6798868

IUPAC6-hexyl-7-hydroxy-3-[2-(2-phenylethenyl)-1,3-thiazol-4-yl]chromen-2-one
SMILESCCCCCCc1cc2cc(-c3csc(C=Cc4ccccc4)n3)c(=O)oc2cc1O
InChIInChI=1S/C26H25NO3S/c1-2-3-4-8-11-19-14-20-15-21(26(29)30-24(20)16-23(19)28)22-17-31-25(27-22)13-12-18-9-6-5-7-10-18/h5-7,9-10,12-17,28H,2-4,8,11H2,1H3
InChIKeyHGBMOUZLBAYJRN-UHFFFAOYSA-N
MW431.56 g/mol
LogP6.92
Rot. Bonds8

About 6-hexyl-7-hydroxy-3-[2-(2-phenylethenyl)-1,3-thiazol-4-yl]chromen-2-one

6-hexyl-7-hydroxy-3-[2-(2-phenylethenyl)-1,3-thiazol-4-yl]chromen-2-one (PubChem CID 6798868) has the molecular formula C26H25NO3S and a molecular weight of 431.56 g/mol. Its IUPAC name is 6-hexyl-7-hydroxy-3-[2-(2-phenylethenyl)-1,3-thiazol-4-yl]chromen-2-one.

Molecular Properties

Compound Name6-hexyl-7-hydroxy-3-[2-(2-phenylethenyl)-1,3-thiazol-4-yl]chromen-2-one
PubChem CID6798868
Molecular FormulaC26H25NO3S
Molecular Weight431.56 g/mol
Exact Mass431.16
IUPAC Name6-hexyl-7-hydroxy-3-[2-(2-phenylethenyl)-1,3-thiazol-4-yl]chromen-2-one
SMILESCCCCCCc1cc2cc(-c3csc(C=Cc4ccccc4)n3)c(=O)oc2cc1O
InChIInChI=1S/C26H25NO3S/c1-2-3-4-8-11-19-14-20-15-21(26(29)30-24(20)16-23(19)28)22-17-31-25(27-22)13-12-18-9-6-5-7-10-18/h5-7,9-10,12-17,28H,2-4,8,11H2,1H3
InChIKeyHGBMOUZLBAYJRN-UHFFFAOYSA-N
XLogP6.92
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 56.92
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 6-hexyl-7-hydroxy-3-[2-(2-phenylethenyl)-1,3-thiazol-4-yl]chromen-2-one?
The IUPAC name of 6-hexyl-7-hydroxy-3-[2-(2-phenylethenyl)-1,3-thiazol-4-yl]chromen-2-one (CID 6798868) is 6-hexyl-7-hydroxy-3-[2-(2-phenylethenyl)-1,3-thiazol-4-yl]chromen-2-one.
What is the SMILES notation for 6-hexyl-7-hydroxy-3-[2-(2-phenylethenyl)-1,3-thiazol-4-yl]chromen-2-one?
The canonical SMILES for 6-hexyl-7-hydroxy-3-[2-(2-phenylethenyl)-1,3-thiazol-4-yl]chromen-2-one is CCCCCCc1cc2cc(-c3csc(C=Cc4ccccc4)n3)c(=O)oc2cc1O.
What is the InChIKey of 6-hexyl-7-hydroxy-3-[2-(2-phenylethenyl)-1,3-thiazol-4-yl]chromen-2-one?
The InChIKey is HGBMOUZLBAYJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO3S/c1-2-3-4-8-11-19-14-20-15-21(26(29)30-24(20)16-23(19)28)22-17-31-25(27-22)13-12-18-9-6-5-7-10-18/h5-7,9-10,12-17,28H,2-4,8,11H2,1H3.
What are the key properties of 6-hexyl-7-hydroxy-3-[2-(2-phenylethenyl)-1,3-thiazol-4-yl]chromen-2-one?
6-hexyl-7-hydroxy-3-[2-(2-phenylethenyl)-1,3-thiazol-4-yl]chromen-2-one has a molecular weight of 431.56 g/mol, XLogP of 6.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexyl-7-hydroxy-3-[2-(2-phenylethenyl)-1,3-thiazol-4-yl]chromen-2-one is sourced from PubChem (CID 6798868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).