2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate

C18H19NO4S2 — CID 86592426

IUPAC2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCc2nc(-c3ccc(C)s3)oc2C)cc1
InChIInChI=1S/C18H19NO4S2/c1-12-4-7-15(8-5-12)25(20,21)22-11-10-16-14(3)23-18(19-16)17-9-6-13(2)24-17/h4-9H,10-11H2,1-3H3
InChIKeyBFDDAFHPRHXWQU-UHFFFAOYSA-N
MW377.49 g/mol
LogP4.28
Rot. Bonds6

About 2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate

2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate (PubChem CID 86592426) has the molecular formula C18H19NO4S2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate
PubChem CID86592426
Molecular FormulaC18H19NO4S2
Molecular Weight377.49 g/mol
Exact Mass377.08
IUPAC Name2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCc2nc(-c3ccc(C)s3)oc2C)cc1
InChIInChI=1S/C18H19NO4S2/c1-12-4-7-15(8-5-12)25(20,21)22-11-10-16-14(3)23-18(19-16)17-9-6-13(2)24-17/h4-9H,10-11H2,1-3H3
InChIKeyBFDDAFHPRHXWQU-UHFFFAOYSA-N
XLogP4.28
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(4-butoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate
CID 58979246
2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate
CID 20823121
2-(2-tert-butyl-5-chloro-1,3-oxazol-4-yl)ethyl 4-methylbenzenesulfonate
CID 142690277
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
methyl 2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetate;2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetic acid
CID 158705132
2-[5-methyl-2-(4-thiophen-2-ylphenyl)-1,3-oxazol-4-yl]ethyl 2-methylbenzenesulfonate
CID 86593520
2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
CID 22507101
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl 4-methylbenzenesulfonate
CID 58934100
2-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate
CID 11460554
CID 89174438
CID 89174438
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate (CID 86592426) is 2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCc2nc(-c3ccc(C)s3)oc2C)cc1.
What is the InChIKey of 2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate?
The InChIKey is BFDDAFHPRHXWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S2/c1-12-4-7-15(8-5-12)25(20,21)22-11-10-16-14(3)23-18(19-16)17-9-6-13(2)24-17/h4-9H,10-11H2,1-3H3.
What are the key properties of 2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate?
2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate has a molecular weight of 377.49 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 86592426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).