3-[[2-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]-5-methyl-2H-1,3-thiazole

C32H55NO3S — CID 57293460

IUPAC3-[[2-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]-5-methyl-2H-1,3-thiazole
SMILESCCCCCCCCCCCCCCCCOCC(COCc1ccccc1CN1C=C(C)SC1)OC
InChIInChI=1S/C32H55NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-35-26-32(34-3)27-36-25-31-21-18-17-20-30(31)24-33-23-29(2)37-28-33/h17-18,20-21,23,32H,4-16,19,22,24-28H2,1-3H3
InChIKeyQIHOYDHBDRBVPD-UHFFFAOYSA-N
MW533.86 g/mol
LogP9.08
Rot. Bonds24

About 3-[[2-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]-5-methyl-2H-1,3-thiazole

3-[[2-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]-5-methyl-2H-1,3-thiazole (PubChem CID 57293460) has the molecular formula C32H55NO3S and a molecular weight of 533.86 g/mol. Its IUPAC name is 3-[[2-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]-5-methyl-2H-1,3-thiazole.

Molecular Properties

Compound Name3-[[2-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]-5-methyl-2H-1,3-thiazole
PubChem CID57293460
Molecular FormulaC32H55NO3S
Molecular Weight533.86 g/mol
Exact Mass533.39
IUPAC Name3-[[2-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]-5-methyl-2H-1,3-thiazole
SMILESCCCCCCCCCCCCCCCCOCC(COCc1ccccc1CN1C=C(C)SC1)OC
InChIInChI=1S/C32H55NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-35-26-32(34-3)27-36-25-31-21-18-17-20-30(31)24-33-23-29(2)37-28-33/h17-18,20-21,23,32H,4-16,19,22,24-28H2,1-3H3
InChIKeyQIHOYDHBDRBVPD-UHFFFAOYSA-N
XLogP9.08
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.86
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-dodecoxy-2-methylphenoxy)-2-methoxypropyl] [2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl] hydrogen phosphate
CID 57255236
(3-hexadecoxy-2-methoxypropyl) [4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl] hydrogen phosphate
CID 57146365
1-[[2-[(2-ethoxy-3-hexadecoxypropoxy)methyl]phenyl]methyl]-3-ethyl-2H-imidazole
CID 19743875
[3-(3-dodecoxy-2-methylphenoxy)-2-ethoxypropyl] [2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl] hydrogen phosphate
CID 57149413
1-(3-hexoxy-2-methoxypropoxy)hexane
CID 163381100
N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide;hydrobromide
CID 173342741
1-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-(3-tetradecoxyphenyl)urea;hydrobromide
CID 173343411
2-chloro-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide
CID 173343311
2-(4-tert-butyl-2-tetradecoxyphenyl)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57067925
N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57114928
N-[[2-(heptoxymethyl)phenyl]methyl]propan-2-amine
CID 63490911
N-[[2-(pentoxymethyl)phenyl]methyl]cyclopropanamine
CID 62450085

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]-5-methyl-2H-1,3-thiazole?
The IUPAC name of 3-[[2-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]-5-methyl-2H-1,3-thiazole (CID 57293460) is 3-[[2-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]-5-methyl-2H-1,3-thiazole.
What is the SMILES notation for 3-[[2-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]-5-methyl-2H-1,3-thiazole?
The canonical SMILES for 3-[[2-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]-5-methyl-2H-1,3-thiazole is CCCCCCCCCCCCCCCCOCC(COCc1ccccc1CN1C=C(C)SC1)OC.
What is the InChIKey of 3-[[2-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]-5-methyl-2H-1,3-thiazole?
The InChIKey is QIHOYDHBDRBVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-35-26-32(34-3)27-36-25-31-21-18-17-20-30(31)24-33-23-29(2)37-28-33/h17-18,20-21,23,32H,4-16,19,22,24-28H2,1-3H3.
What are the key properties of 3-[[2-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]-5-methyl-2H-1,3-thiazole?
3-[[2-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]-5-methyl-2H-1,3-thiazole has a molecular weight of 533.86 g/mol, XLogP of 9.08, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]-5-methyl-2H-1,3-thiazole is sourced from PubChem (CID 57293460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).