methyl 3-methyl-2-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]butanoate

C13H16N2O2S — CID 136989001

IUPACmethyl 3-methyl-2-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]butanoate
SMILESCOC(=O)C(c1csc(-c2cc[nH]c2)n1)C(C)C
InChIInChI=1S/C13H16N2O2S/c1-8(2)11(13(16)17-3)10-7-18-12(15-10)9-4-5-14-6-9/h4-8,11,14H,1-3H3
InChIKeyOGDAJJVMYFCFQP-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.05
Rot. Bonds4

About methyl 3-methyl-2-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]butanoate

methyl 3-methyl-2-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]butanoate (PubChem CID 136989001) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is methyl 3-methyl-2-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]butanoate
PubChem CID136989001
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Namemethyl 3-methyl-2-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]butanoate
SMILESCOC(=O)C(c1csc(-c2cc[nH]c2)n1)C(C)C
InChIInChI=1S/C13H16N2O2S/c1-8(2)11(13(16)17-3)10-7-18-12(15-10)9-4-5-14-6-9/h4-8,11,14H,1-3H3
InChIKeyOGDAJJVMYFCFQP-UHFFFAOYSA-N
XLogP3.05
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]butanoate?
The IUPAC name of methyl 3-methyl-2-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]butanoate (CID 136989001) is methyl 3-methyl-2-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]butanoate?
The canonical SMILES for methyl 3-methyl-2-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]butanoate is COC(=O)C(c1csc(-c2cc[nH]c2)n1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]butanoate?
The InChIKey is OGDAJJVMYFCFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-8(2)11(13(16)17-3)10-7-18-12(15-10)9-4-5-14-6-9/h4-8,11,14H,1-3H3.
What are the key properties of methyl 3-methyl-2-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]butanoate?
methyl 3-methyl-2-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]butanoate has a molecular weight of 264.35 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]butanoate is sourced from PubChem (CID 136989001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).