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

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

methyl 2-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]acetate
CID 136988898
methyl 2-hydroxy-2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 70818588
[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]methanol
CID 136988851
2-amino-2-[2-[4-(methoxymethyl)phenyl]-1,3-thiazol-4-yl]acetic acid
CID 104527042
3-methyl-2-[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]butan-1-ol
CID 116967340
2-(4-fluorophenyl)-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 18097614
2-(4-methoxyphenyl)-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 17392431
3-methyl-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]butan-1-ol
CID 116891362
methyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 67325329
4-[4-(dimethoxymethyl)-1,3-thiazol-2-yl]phenol
CID 136889074
(1S)-1-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethanol
CID 102442271
1-(2-phenyl-1,3-thiazol-4-yl)ethanamine
CID 12009827

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).