methyl 4-[3-[2-[cyano(cyclopentylidene)methyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]butanoate

C21H25N3O2S — CID 9356519

IUPACmethyl 4-[3-[2-[cyano(cyclopentylidene)methyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]butanoate
SMILESCOC(=O)CCCn1c(C)cc(-c2csc(C(C#N)=C3CCCC3)n2)c1C
InChIInChI=1S/C21H25N3O2S/c1-14-11-17(15(2)24(14)10-6-9-20(25)26-3)19-13-27-21(23-19)18(12-22)16-7-4-5-8-16/h11,13H,4-10H2,1-3H3
InChIKeyLGNKVVAZMMFYRN-UHFFFAOYSA-N
MW383.52 g/mol
LogP5.03
Rot. Bonds6

About methyl 4-[3-[2-[cyano(cyclopentylidene)methyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]butanoate

methyl 4-[3-[2-[cyano(cyclopentylidene)methyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]butanoate (PubChem CID 9356519) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is methyl 4-[3-[2-[cyano(cyclopentylidene)methyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[3-[2-[cyano(cyclopentylidene)methyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]butanoate
PubChem CID9356519
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Namemethyl 4-[3-[2-[cyano(cyclopentylidene)methyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]butanoate
SMILESCOC(=O)CCCn1c(C)cc(-c2csc(C(C#N)=C3CCCC3)n2)c1C
InChIInChI=1S/C21H25N3O2S/c1-14-11-17(15(2)24(14)10-6-9-20(25)26-3)19-13-27-21(23-19)18(12-22)16-7-4-5-8-16/h11,13H,4-10H2,1-3H3
InChIKeyLGNKVVAZMMFYRN-UHFFFAOYSA-N
XLogP5.03
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.52
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[3-[2-[cyano(cyclopentylidene)methyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]butanoate with MolForge

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Related Compounds

2-cyclopentylidene-2-[4-(1-ethyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]acetonitrile
CID 9356483
methyl 4-[3-(2-amino-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]butanoate
CID 8878284
2-cyclopentylidene-2-[4-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-1,3-thiazol-2-yl]acetonitrile
CID 9356485
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
methyl 4-[2,5-dimethyl-3-[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]pyrrol-1-yl]butanoate
CID 154774198
methyl 3-[3-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 8962536
methyl 3-[3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 8962499
2-cyclopentylidene-2-[4-(1-methyl-2-oxo-3H-indol-5-yl)-1,3-thiazol-2-yl]acetonitrile
CID 9423030
methyl 4-[3-[(4aR,8aR)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,5-dimethylpyrrol-1-yl]butanoate
CID 9420316
(E)-3-[[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8812301
methyl 4-[3-(4-methoxy-4-oxobutyl)-6-methyl-2,4-dioxopyrimidin-1-yl]butanoate
CID 21312564
4-(1-butyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-amine
CID 116791225

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2-[cyano(cyclopentylidene)methyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]butanoate?
The IUPAC name of methyl 4-[3-[2-[cyano(cyclopentylidene)methyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]butanoate (CID 9356519) is methyl 4-[3-[2-[cyano(cyclopentylidene)methyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]butanoate.
What is the SMILES notation for methyl 4-[3-[2-[cyano(cyclopentylidene)methyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]butanoate?
The canonical SMILES for methyl 4-[3-[2-[cyano(cyclopentylidene)methyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]butanoate is COC(=O)CCCn1c(C)cc(-c2csc(C(C#N)=C3CCCC3)n2)c1C.
What is the InChIKey of methyl 4-[3-[2-[cyano(cyclopentylidene)methyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]butanoate?
The InChIKey is LGNKVVAZMMFYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-14-11-17(15(2)24(14)10-6-9-20(25)26-3)19-13-27-21(23-19)18(12-22)16-7-4-5-8-16/h11,13H,4-10H2,1-3H3.
What are the key properties of methyl 4-[3-[2-[cyano(cyclopentylidene)methyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]butanoate?
methyl 4-[3-[2-[cyano(cyclopentylidene)methyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]butanoate has a molecular weight of 383.52 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[2-[cyano(cyclopentylidene)methyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]butanoate is sourced from PubChem (CID 9356519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).