methyl 3-[3-[2-[(E)-1-cyano-2-(furan-2-yl)ethenyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]propanoate

C20H19N3O3S — CID 8965360

IUPACmethyl 3-[3-[2-[(E)-1-cyano-2-(furan-2-yl)ethenyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]propanoate
SMILESCOC(=O)CCn1c(C)cc(-c2csc(/C(C#N)=C/c3ccco3)n2)c1C
InChIInChI=1S/C20H19N3O3S/c1-13-9-17(14(2)23(13)7-6-19(24)25-3)18-12-27-20(22-18)15(11-21)10-16-5-4-8-26-16/h4-5,8-10,12H,6-7H2,1-3H3/b15-10+
InChIKeyGPHJNJLHPZQIBE-XNTDXEJSSA-N
MW381.46 g/mol
LogP4.45
Rot. Bonds6

About methyl 3-[3-[2-[(E)-1-cyano-2-(furan-2-yl)ethenyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]propanoate

methyl 3-[3-[2-[(E)-1-cyano-2-(furan-2-yl)ethenyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]propanoate (PubChem CID 8965360) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is methyl 3-[3-[2-[(E)-1-cyano-2-(furan-2-yl)ethenyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[2-[(E)-1-cyano-2-(furan-2-yl)ethenyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]propanoate
PubChem CID8965360
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Namemethyl 3-[3-[2-[(E)-1-cyano-2-(furan-2-yl)ethenyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]propanoate
SMILESCOC(=O)CCn1c(C)cc(-c2csc(/C(C#N)=C/c3ccco3)n2)c1C
InChIInChI=1S/C20H19N3O3S/c1-13-9-17(14(2)23(13)7-6-19(24)25-3)18-12-27-20(22-18)15(11-21)10-16-5-4-8-26-16/h4-5,8-10,12H,6-7H2,1-3H3/b15-10+
InChIKeyGPHJNJLHPZQIBE-XNTDXEJSSA-N
XLogP4.45
TPSA81.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(furan-2-yl)prop-2-enenitrile
CID 2856446
(Z)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(furan-2-yl)prop-2-enenitrile
CID 7372709
methyl 4-[3-[2-[cyano(cyclopentylidene)methyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]butanoate
CID 9356519
methyl 3-[3-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 8962536
(Z)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(furan-2-yl)prop-2-enenitrile
CID 7070992
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
(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
(E)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enenitrile
CID 7172716
methyl 4-[2,5-dimethyl-3-[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]pyrrol-1-yl]butanoate
CID 154774198
2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(furan-2-yl)prop-2-enenitrile
CID 3752983
(E)-3-(furan-2-yl)-2-[4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 9344140

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[2-[(E)-1-cyano-2-(furan-2-yl)ethenyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]propanoate?
The IUPAC name of 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) is methyl 3-[3-[2-[(E)-1-cyano-2-(furan-2-yl)ethenyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]propanoate.
What is the SMILES notation for methyl 3-[3-[2-[(E)-1-cyano-2-(furan-2-yl)ethenyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]propanoate?
The canonical SMILES for methyl 3-[3-[2-[(E)-1-cyano-2-(furan-2-yl)ethenyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]propanoate is COC(=O)CCn1c(C)cc(-c2csc(/C(C#N)=C/c3ccco3)n2)c1C.
What is the InChIKey of methyl 3-[3-[2-[(E)-1-cyano-2-(furan-2-yl)ethenyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]propanoate?
The InChIKey is GPHJNJLHPZQIBE-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-13-9-17(14(2)23(13)7-6-19(24)25-3)18-12-27-20(22-18)15(11-21)10-16-5-4-8-26-16/h4-5,8-10,12H,6-7H2,1-3H3/b15-10+.
What are the key properties of methyl 3-[3-[2-[(E)-1-cyano-2-(furan-2-yl)ethenyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]propanoate?
methyl 3-[3-[2-[(E)-1-cyano-2-(furan-2-yl)ethenyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]propanoate has a molecular weight of 381.46 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[2-[(E)-1-cyano-2-(furan-2-yl)ethenyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]propanoate is sourced from PubChem (CID 8965360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).