2-cyclopentylidene-2-[4-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-1,3-thiazol-2-yl]acetonitrile

C19H23N3S — CID 9356485

IUPAC2-cyclopentylidene-2-[4-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-1,3-thiazol-2-yl]acetonitrile
SMILESCc1cc(-c2csc(C(C#N)=C3CCCC3)n2)c(C)n1C(C)C
InChIInChI=1S/C19H23N3S/c1-12(2)22-13(3)9-16(14(22)4)18-11-23-19(21-18)17(10-20)15-7-5-6-8-15/h9,11-12H,5-8H2,1-4H3
InChIKeyLMWMQIBGXJLRMI-UHFFFAOYSA-N
MW325.48 g/mol
LogP5.66
Rot. Bonds3

About 2-cyclopentylidene-2-[4-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-1,3-thiazol-2-yl]acetonitrile

2-cyclopentylidene-2-[4-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-1,3-thiazol-2-yl]acetonitrile (PubChem CID 9356485) has the molecular formula C19H23N3S and a molecular weight of 325.48 g/mol. Its IUPAC name is 2-cyclopentylidene-2-[4-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-1,3-thiazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-cyclopentylidene-2-[4-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-1,3-thiazol-2-yl]acetonitrile
PubChem CID9356485
Molecular FormulaC19H23N3S
Molecular Weight325.48 g/mol
Exact Mass325.16
IUPAC Name2-cyclopentylidene-2-[4-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-1,3-thiazol-2-yl]acetonitrile
SMILESCc1cc(-c2csc(C(C#N)=C3CCCC3)n2)c(C)n1C(C)C
InChIInChI=1S/C19H23N3S/c1-12(2)22-13(3)9-16(14(22)4)18-11-23-19(21-18)17(10-20)15-7-5-6-8-15/h9,11-12H,5-8H2,1-4H3
InChIKeyLMWMQIBGXJLRMI-UHFFFAOYSA-N
XLogP5.66
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.48
LogP ≤ 55.66
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-(1-ethyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]acetonitrile
CID 9356483
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
2-cyclohexylidene-2-[4-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3-thiazol-2-yl]acetonitrile
CID 9344174
(2E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[(3S)-3-methylcyclohexylidene]acetonitrile
CID 34853359
4-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-2-methyl-1,3-thiazole
CID 8878480
2-cyclopentylidene-2-[4-(2,5-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]acetonitrile
CID 9356520
2-cyclopentylidene-2-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetonitrile
CID 9356521
3-(2-amino-1,3-thiazol-4-yl)-4,6-dimethyl-1-propan-2-ylpyridin-2-one
CID 82526108
4-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole
CID 40809026
2-(4-phenyl-1,3-thiazol-2-yl)-2-pyrrolidin-2-ylideneacetonitrile
CID 3661962

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylidene-2-[4-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-1,3-thiazol-2-yl]acetonitrile?
The IUPAC name of 2-cyclopentylidene-2-[4-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-1,3-thiazol-2-yl]acetonitrile (CID 9356485) is 2-cyclopentylidene-2-[4-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-1,3-thiazol-2-yl]acetonitrile.
What is the SMILES notation for 2-cyclopentylidene-2-[4-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-1,3-thiazol-2-yl]acetonitrile?
The canonical SMILES for 2-cyclopentylidene-2-[4-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-1,3-thiazol-2-yl]acetonitrile is Cc1cc(-c2csc(C(C#N)=C3CCCC3)n2)c(C)n1C(C)C.
What is the InChIKey of 2-cyclopentylidene-2-[4-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-1,3-thiazol-2-yl]acetonitrile?
The InChIKey is LMWMQIBGXJLRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3S/c1-12(2)22-13(3)9-16(14(22)4)18-11-23-19(21-18)17(10-20)15-7-5-6-8-15/h9,11-12H,5-8H2,1-4H3.
What are the key properties of 2-cyclopentylidene-2-[4-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-1,3-thiazol-2-yl]acetonitrile?
2-cyclopentylidene-2-[4-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-1,3-thiazol-2-yl]acetonitrile has a molecular weight of 325.48 g/mol, XLogP of 5.66, 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-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-1,3-thiazol-2-yl]acetonitrile is sourced from PubChem (CID 9356485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).