methyl 3-[3-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]propanoate

C20H23N3O3S — CID 8962536

IUPACmethyl 3-[3-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]propanoate
SMILESCOC(=O)CCn1c(C)cc(-c2csc(Nc3ccc(OC)cc3)n2)c1C
InChIInChI=1S/C20H23N3O3S/c1-13-11-17(14(2)23(13)10-9-19(24)26-4)18-12-27-20(22-18)21-15-5-7-16(25-3)8-6-15/h5-8,11-12H,9-10H2,1-4H3,(H,21,22)
InChIKeyVYMUNDYACXGNGJ-UHFFFAOYSA-N
MW385.49 g/mol
LogP4.54
Rot. Bonds7

About methyl 3-[3-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]propanoate

methyl 3-[3-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]propanoate (PubChem CID 8962536) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is methyl 3-[3-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]propanoate
PubChem CID8962536
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Namemethyl 3-[3-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]propanoate
SMILESCOC(=O)CCn1c(C)cc(-c2csc(Nc3ccc(OC)cc3)n2)c1C
InChIInChI=1S/C20H23N3O3S/c1-13-11-17(14(2)23(13)10-9-19(24)26-4)18-12-27-20(22-18)21-15-5-7-16(25-3)8-6-15/h5-8,11-12H,9-10H2,1-4H3,(H,21,22)
InChIKeyVYMUNDYACXGNGJ-UHFFFAOYSA-N
XLogP4.54
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 3556747
methyl 3-[3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 8962499
methyl 4-[3-(2-amino-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]butanoate
CID 8878284
methyl 4-[2,5-dimethyl-3-[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]pyrrol-1-yl]butanoate
CID 154774198
N-[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-(2-methoxyphenoxy)acetamide
CID 2117243
4-(2-methoxyphenyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 8962541
4-acetamido-N-[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]benzamide
CID 2457145
4-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-amine
CID 4789569
methyl 3-[3-[2-[(E)-1-cyano-2-(furan-2-yl)ethenyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 8965360
3-[2,5-dimethyl-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]propanoate
CID 51645903
methyl 4-[3-[2-[cyano(cyclopentylidene)methyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]butanoate
CID 9356519
N-[4-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-1,3-thiazol-2-yl]-4-(4-methoxyphenoxy)butanamide
CID 26635686

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]propanoate?
The IUPAC name of methyl 3-[3-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]propanoate (CID 8962536) is methyl 3-[3-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]propanoate.
What is the SMILES notation for methyl 3-[3-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]propanoate?
The canonical SMILES for methyl 3-[3-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]propanoate is COC(=O)CCn1c(C)cc(-c2csc(Nc3ccc(OC)cc3)n2)c1C.
What is the InChIKey of methyl 3-[3-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]propanoate?
The InChIKey is VYMUNDYACXGNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-13-11-17(14(2)23(13)10-9-19(24)26-4)18-12-27-20(22-18)21-15-5-7-16(25-3)8-6-15/h5-8,11-12H,9-10H2,1-4H3,(H,21,22).
What are the key properties of methyl 3-[3-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]propanoate?
methyl 3-[3-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]propanoate has a molecular weight of 385.49 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]propanoate is sourced from PubChem (CID 8962536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).