methyl 2-(4-butylphenyl)-4-methyl-1,3-thiazole-5-carboxylate

C16H19NO2S — CID 56663065

IUPACmethyl 2-(4-butylphenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCc1ccc(-c2nc(C)c(C(=O)OC)s2)cc1
InChIInChI=1S/C16H19NO2S/c1-4-5-6-12-7-9-13(10-8-12)15-17-11(2)14(20-15)16(18)19-3/h7-10H,4-6H2,1-3H3
InChIKeyXGTCMQWFALJKJB-UHFFFAOYSA-N
MW289.40 g/mol
LogP4.25
Rot. Bonds5

About methyl 2-(4-butylphenyl)-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-(4-butylphenyl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 56663065) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is methyl 2-(4-butylphenyl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-butylphenyl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID56663065
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Namemethyl 2-(4-butylphenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCc1ccc(-c2nc(C)c(C(=O)OC)s2)cc1
InChIInChI=1S/C16H19NO2S/c1-4-5-6-12-7-9-13(10-8-12)15-17-11(2)14(20-15)16(18)19-3/h7-10H,4-6H2,1-3H3
InChIKeyXGTCMQWFALJKJB-UHFFFAOYSA-N
XLogP4.25
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-butylphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(4-butylphenyl)-4-methyl-1,3-thiazole-5-carboxylate (CID 56663065) is methyl 2-(4-butylphenyl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(4-butylphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(4-butylphenyl)-4-methyl-1,3-thiazole-5-carboxylate is CCCCc1ccc(-c2nc(C)c(C(=O)OC)s2)cc1.
What is the InChIKey of methyl 2-(4-butylphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is XGTCMQWFALJKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-4-5-6-12-7-9-13(10-8-12)15-17-11(2)14(20-15)16(18)19-3/h7-10H,4-6H2,1-3H3.
What are the key properties of methyl 2-(4-butylphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-(4-butylphenyl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 289.40 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-butylphenyl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 56663065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).