2-[4-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]acetonitrile

C16H15N3OS — CID 2462745

IUPAC2-[4-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]acetonitrile
SMILESCc1cc(-c2csc(CC#N)n2)c(C)n1Cc1ccco1
InChIInChI=1S/C16H15N3OS/c1-11-8-14(15-10-21-16(18-15)5-6-17)12(2)19(11)9-13-4-3-7-20-13/h3-4,7-8,10H,5,9H2,1-2H3
InChIKeyQBRGJKGTPYDWBY-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.94
Rot. Bonds4

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

2-[4-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]acetonitrile (PubChem CID 2462745) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-[4-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]acetonitrile
PubChem CID2462745
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name2-[4-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]acetonitrile
SMILESCc1cc(-c2csc(CC#N)n2)c(C)n1Cc1ccco1
InChIInChI=1S/C16H15N3OS/c1-11-8-14(15-10-21-16(18-15)5-6-17)12(2)19(11)9-13-4-3-7-20-13/h3-4,7-8,10H,5,9H2,1-2H3
InChIKeyQBRGJKGTPYDWBY-UHFFFAOYSA-N
XLogP3.94
TPSA54.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]acetonitrile?
The IUPAC name of 2-[4-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]acetonitrile (CID 2462745) is 2-[4-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]acetonitrile?
The canonical SMILES for 2-[4-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]acetonitrile is Cc1cc(-c2csc(CC#N)n2)c(C)n1Cc1ccco1.
What is the InChIKey of 2-[4-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]acetonitrile?
The InChIKey is QBRGJKGTPYDWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-11-8-14(15-10-21-16(18-15)5-6-17)12(2)19(11)9-13-4-3-7-20-13/h3-4,7-8,10H,5,9H2,1-2H3.
What are the key properties of 2-[4-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]acetonitrile?
2-[4-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]acetonitrile has a molecular weight of 297.38 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]acetonitrile is sourced from PubChem (CID 2462745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).