2-cyclopentylidene-2-[4-(1-ethyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]acetonitrile

C18H21N3S — CID 9356483

IUPAC2-cyclopentylidene-2-[4-(1-ethyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]acetonitrile
SMILESCCn1c(C)cc(-c2csc(C(C#N)=C3CCCC3)n2)c1C
InChIInChI=1S/C18H21N3S/c1-4-21-12(2)9-15(13(21)3)17-11-22-18(20-17)16(10-19)14-7-5-6-8-14/h9,11H,4-8H2,1-3H3
InChIKeyAATKXVUDLRBJCE-UHFFFAOYSA-N
MW311.45 g/mol
LogP5.10
Rot. Bonds3

About 2-cyclopentylidene-2-[4-(1-ethyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]acetonitrile

2-cyclopentylidene-2-[4-(1-ethyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]acetonitrile (PubChem CID 9356483) has the molecular formula C18H21N3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 2-cyclopentylidene-2-[4-(1-ethyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-cyclopentylidene-2-[4-(1-ethyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]acetonitrile
PubChem CID9356483
Molecular FormulaC18H21N3S
Molecular Weight311.45 g/mol
Exact Mass311.15
IUPAC Name2-cyclopentylidene-2-[4-(1-ethyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]acetonitrile
SMILESCCn1c(C)cc(-c2csc(C(C#N)=C3CCCC3)n2)c1C
InChIInChI=1S/C18H21N3S/c1-4-21-12(2)9-15(13(21)3)17-11-22-18(20-17)16(10-19)14-7-5-6-8-14/h9,11H,4-8H2,1-3H3
InChIKeyAATKXVUDLRBJCE-UHFFFAOYSA-N
XLogP5.10
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.45
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopentylidene-2-[4-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-1,3-thiazol-2-yl]acetonitrile
CID 9356485
methyl 4-[3-[2-[cyano(cyclopentylidene)methyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]butanoate
CID 9356519
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-cyclohexylideneacetonitrile
CID 560776
2-cyclopentylidene-2-[4-(1-methyl-2-oxo-3H-indol-5-yl)-1,3-thiazol-2-yl]acetonitrile
CID 9423030
(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
2-cyclohexylidene-2-[4-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3-thiazol-2-yl]acetonitrile
CID 9344174
2-cyclopentylidene-2-[4-(2,5-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]acetonitrile
CID 9356520
[4-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]methanol
CID 71979916
4-(1-butyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-amine
CID 116791225
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
2-cyclopentylidene-2-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetonitrile
CID 9356521
(2E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[(3S)-3-methylcyclohexylidene]acetonitrile
CID 34853359

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylidene-2-[4-(1-ethyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]acetonitrile?
The IUPAC name of 2-cyclopentylidene-2-[4-(1-ethyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]acetonitrile (CID 9356483) is 2-cyclopentylidene-2-[4-(1-ethyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]acetonitrile.
What is the SMILES notation for 2-cyclopentylidene-2-[4-(1-ethyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]acetonitrile?
The canonical SMILES for 2-cyclopentylidene-2-[4-(1-ethyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]acetonitrile is CCn1c(C)cc(-c2csc(C(C#N)=C3CCCC3)n2)c1C.
What is the InChIKey of 2-cyclopentylidene-2-[4-(1-ethyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]acetonitrile?
The InChIKey is AATKXVUDLRBJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3S/c1-4-21-12(2)9-15(13(21)3)17-11-22-18(20-17)16(10-19)14-7-5-6-8-14/h9,11H,4-8H2,1-3H3.
What are the key properties of 2-cyclopentylidene-2-[4-(1-ethyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]acetonitrile?
2-cyclopentylidene-2-[4-(1-ethyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]acetonitrile has a molecular weight of 311.45 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylidene-2-[4-(1-ethyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]acetonitrile is sourced from PubChem (CID 9356483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).