2-[4-hydroxy-5-[2-methyl-4-(3-octylbenzo[g][1,3]benzoxazol-2-ylidene)but-1-enyl]-2-oxo-1,3-thiazol-3-yl]acetic acid

C29H34N2O5S — CID 90869184

IUPAC2-[4-hydroxy-5-[2-methyl-4-(3-octylbenzo[g][1,3]benzoxazol-2-ylidene)but-1-enyl]-2-oxo-1,3-thiazol-3-yl]acetic acid
SMILESCCCCCCCCN1C(=CCC(C)=Cc2sc(=O)n(CC(=O)O)c2O)Oc2c1ccc1ccccc21
InChIInChI=1S/C29H34N2O5S/c1-3-4-5-6-7-10-17-30-23-15-14-21-11-8-9-12-22(21)27(23)36-25(30)16-13-20(2)18-24-28(34)31(19-26(32)33)29(35)37-24/h8-9,11-12,14-16,18,34H,3-7,10,13,17,19H2,1-2H3,(H,32,33)
InChIKeyMWIMFUXYWFMYOA-UHFFFAOYSA-N
MW522.67 g/mol
LogP6.75
Rot. Bonds12

About 2-[4-hydroxy-5-[2-methyl-4-(3-octylbenzo[g][1,3]benzoxazol-2-ylidene)but-1-enyl]-2-oxo-1,3-thiazol-3-yl]acetic acid

2-[4-hydroxy-5-[2-methyl-4-(3-octylbenzo[g][1,3]benzoxazol-2-ylidene)but-1-enyl]-2-oxo-1,3-thiazol-3-yl]acetic acid (PubChem CID 90869184) has the molecular formula C29H34N2O5S and a molecular weight of 522.67 g/mol. Its IUPAC name is 2-[4-hydroxy-5-[2-methyl-4-(3-octylbenzo[g][1,3]benzoxazol-2-ylidene)but-1-enyl]-2-oxo-1,3-thiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-hydroxy-5-[2-methyl-4-(3-octylbenzo[g][1,3]benzoxazol-2-ylidene)but-1-enyl]-2-oxo-1,3-thiazol-3-yl]acetic acid
PubChem CID90869184
Molecular FormulaC29H34N2O5S
Molecular Weight522.67 g/mol
Exact Mass522.22
IUPAC Name2-[4-hydroxy-5-[2-methyl-4-(3-octylbenzo[g][1,3]benzoxazol-2-ylidene)but-1-enyl]-2-oxo-1,3-thiazol-3-yl]acetic acid
SMILESCCCCCCCCN1C(=CCC(C)=Cc2sc(=O)n(CC(=O)O)c2O)Oc2c1ccc1ccccc21
InChIInChI=1S/C29H34N2O5S/c1-3-4-5-6-7-10-17-30-23-15-14-21-11-8-9-12-22(21)27(23)36-25(30)16-13-20(2)18-24-28(34)31(19-26(32)33)29(35)37-24/h8-9,11-12,14-16,18,34H,3-7,10,13,17,19H2,1-2H3,(H,32,33)
InChIKeyMWIMFUXYWFMYOA-UHFFFAOYSA-N
XLogP6.75
TPSA92.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.67
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[2-methyl-4-(3-octylbenzo[g][1,3]benzoxazol-2-ylidene)but-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 58683353
(2Z)-2-[(1-benzyl-3-hexyl-1-methyl-2H-benzo[e]indol-2-yl)methylidene]-3-hexylbenzo[g][1,3]benzoxazole
CID 121322205
2-[2-[4-[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-3-methylbut-3-enylidene]-6-methyl-1,3-benzothiazol-3-yl]acetic acid
CID 91435548
1-hydroxy-2-pentylisoquinolin-3-one
CID 90765326
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CID 135941279
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CID 157482146
2-(4-hexyl-2-oxo-1,3-thiazol-3-yl)acetic acid
CID 102625994
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CID 67872693
3-undecyl-1,3-benzothiazol-2-one
CID 18823318
2-[5-[(2-butoxynaphthalen-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 3481285
2,4-bis[(1-tridecylbenzo[cd]indol-2-ylidene)methyl]cyclobutane-1,3-dione
CID 91120047
1-hexyl-3,4-diphenylpyrrolidine-2,5-dione
CID 58821955

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-5-[2-methyl-4-(3-octylbenzo[g][1,3]benzoxazol-2-ylidene)but-1-enyl]-2-oxo-1,3-thiazol-3-yl]acetic acid?
The IUPAC name of 2-[4-hydroxy-5-[2-methyl-4-(3-octylbenzo[g][1,3]benzoxazol-2-ylidene)but-1-enyl]-2-oxo-1,3-thiazol-3-yl]acetic acid (CID 90869184) is 2-[4-hydroxy-5-[2-methyl-4-(3-octylbenzo[g][1,3]benzoxazol-2-ylidene)but-1-enyl]-2-oxo-1,3-thiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-hydroxy-5-[2-methyl-4-(3-octylbenzo[g][1,3]benzoxazol-2-ylidene)but-1-enyl]-2-oxo-1,3-thiazol-3-yl]acetic acid?
The canonical SMILES for 2-[4-hydroxy-5-[2-methyl-4-(3-octylbenzo[g][1,3]benzoxazol-2-ylidene)but-1-enyl]-2-oxo-1,3-thiazol-3-yl]acetic acid is CCCCCCCCN1C(=CCC(C)=Cc2sc(=O)n(CC(=O)O)c2O)Oc2c1ccc1ccccc21.
What is the InChIKey of 2-[4-hydroxy-5-[2-methyl-4-(3-octylbenzo[g][1,3]benzoxazol-2-ylidene)but-1-enyl]-2-oxo-1,3-thiazol-3-yl]acetic acid?
The InChIKey is MWIMFUXYWFMYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O5S/c1-3-4-5-6-7-10-17-30-23-15-14-21-11-8-9-12-22(21)27(23)36-25(30)16-13-20(2)18-24-28(34)31(19-26(32)33)29(35)37-24/h8-9,11-12,14-16,18,34H,3-7,10,13,17,19H2,1-2H3,(H,32,33).
What are the key properties of 2-[4-hydroxy-5-[2-methyl-4-(3-octylbenzo[g][1,3]benzoxazol-2-ylidene)but-1-enyl]-2-oxo-1,3-thiazol-3-yl]acetic acid?
2-[4-hydroxy-5-[2-methyl-4-(3-octylbenzo[g][1,3]benzoxazol-2-ylidene)but-1-enyl]-2-oxo-1,3-thiazol-3-yl]acetic acid has a molecular weight of 522.67 g/mol, XLogP of 6.75, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-5-[2-methyl-4-(3-octylbenzo[g][1,3]benzoxazol-2-ylidene)but-1-enyl]-2-oxo-1,3-thiazol-3-yl]acetic acid is sourced from PubChem (CID 90869184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).