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

C19H17N3O2S — CID 2462708

IUPAC2-[4-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]acetonitrile
SMILESCc1cc(-c2csc(CC#N)n2)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H17N3O2S/c1-12-7-15(16-10-25-19(21-16)5-6-20)13(2)22(12)9-14-3-4-17-18(8-14)24-11-23-17/h3-4,7-8,10H,5,9,11H2,1-2H3
InChIKeyORYKDXQGVGMBPP-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.07
Rot. Bonds4

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

2-[4-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]acetonitrile (PubChem CID 2462708) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is 2-[4-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]acetonitrile
PubChem CID2462708
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name2-[4-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]acetonitrile
SMILESCc1cc(-c2csc(CC#N)n2)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H17N3O2S/c1-12-7-15(16-10-25-19(21-16)5-6-20)13(2)22(12)9-14-3-4-17-18(8-14)24-11-23-17/h3-4,7-8,10H,5,9,11H2,1-2H3
InChIKeyORYKDXQGVGMBPP-UHFFFAOYSA-N
XLogP4.07
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]acetonitrile?
The IUPAC name of 2-[4-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]acetonitrile (CID 2462708) is 2-[4-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]acetonitrile?
The canonical SMILES for 2-[4-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]acetonitrile is Cc1cc(-c2csc(CC#N)n2)c(C)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[4-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]acetonitrile?
The InChIKey is ORYKDXQGVGMBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-12-7-15(16-10-25-19(21-16)5-6-20)13(2)22(12)9-14-3-4-17-18(8-14)24-11-23-17/h3-4,7-8,10H,5,9,11H2,1-2H3.
What are the key properties of 2-[4-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]acetonitrile?
2-[4-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]acetonitrile has a molecular weight of 351.43 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]acetonitrile is sourced from PubChem (CID 2462708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).