(4-cyanophenyl)methyl (E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate

C20H17N3O2S — CID 46659800

IUPAC(4-cyanophenyl)methyl (E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate
SMILESCc1cc(/C=C/C(=O)OCc2ccc(C#N)cc2)c(C)n1-c1nccs1
InChIInChI=1S/C20H17N3O2S/c1-14-11-18(15(2)23(14)20-22-9-10-26-20)7-8-19(24)25-13-17-5-3-16(12-21)4-6-17/h3-11H,13H2,1-2H3/b8-7+
InChIKeyFYJDKIFZQFKEGB-BQYQJAHWSA-N
MW363.44 g/mol
LogP4.18
Rot. Bonds5

About (4-cyanophenyl)methyl (E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate

(4-cyanophenyl)methyl (E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate (PubChem CID 46659800) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is (4-cyanophenyl)methyl (E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl (E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate
PubChem CID46659800
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC Name(4-cyanophenyl)methyl (E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate
SMILESCc1cc(/C=C/C(=O)OCc2ccc(C#N)cc2)c(C)n1-c1nccs1
InChIInChI=1S/C20H17N3O2S/c1-14-11-18(15(2)23(14)20-22-9-10-26-20)7-8-19(24)25-13-17-5-3-16(12-21)4-6-17/h3-11H,13H2,1-2H3/b8-7+
InChIKeyFYJDKIFZQFKEGB-BQYQJAHWSA-N
XLogP4.18
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl (E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate?
The IUPAC name of (4-cyanophenyl)methyl (E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate (CID 46659800) is (4-cyanophenyl)methyl (E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for (4-cyanophenyl)methyl (E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate?
The canonical SMILES for (4-cyanophenyl)methyl (E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate is Cc1cc(/C=C/C(=O)OCc2ccc(C#N)cc2)c(C)n1-c1nccs1.
What is the InChIKey of (4-cyanophenyl)methyl (E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate?
The InChIKey is FYJDKIFZQFKEGB-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H17N3O2S/c1-14-11-18(15(2)23(14)20-22-9-10-26-20)7-8-19(24)25-13-17-5-3-16(12-21)4-6-17/h3-11H,13H2,1-2H3/b8-7+.
What are the key properties of (4-cyanophenyl)methyl (E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate?
(4-cyanophenyl)methyl (E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate has a molecular weight of 363.44 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl (E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 46659800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).