4-(pyrrol-1-ylmethyl)-1,3-thiazole

C8H8N2S — CID 63812099

IUPAC4-(pyrrol-1-ylmethyl)-1,3-thiazole
SMILESc1ccn(Cc2cscn2)c1
InChIInChI=1S/C8H8N2S/c1-2-4-10(3-1)5-8-6-11-7-9-8/h1-4,6-7H,5H2
InChIKeyFVTDXJATDFCMKH-UHFFFAOYSA-N
MW164.23 g/mol
LogP1.99
Rot. Bonds2

About 4-(pyrrol-1-ylmethyl)-1,3-thiazole

4-(pyrrol-1-ylmethyl)-1,3-thiazole (PubChem CID 63812099) has the molecular formula C8H8N2S and a molecular weight of 164.23 g/mol. Its IUPAC name is 4-(pyrrol-1-ylmethyl)-1,3-thiazole.

Molecular Properties

Compound Name4-(pyrrol-1-ylmethyl)-1,3-thiazole
PubChem CID63812099
Molecular FormulaC8H8N2S
Molecular Weight164.23 g/mol
Exact Mass164.04
IUPAC Name4-(pyrrol-1-ylmethyl)-1,3-thiazole
SMILESc1ccn(Cc2cscn2)c1
InChIInChI=1S/C8H8N2S/c1-2-4-10(3-1)5-8-6-11-7-9-8/h1-4,6-7H,5H2
InChIKeyFVTDXJATDFCMKH-UHFFFAOYSA-N
XLogP1.99
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(pyrrol-1-ylmethyl)-1,3-thiazole?
The IUPAC name of 4-(pyrrol-1-ylmethyl)-1,3-thiazole (CID 63812099) is 4-(pyrrol-1-ylmethyl)-1,3-thiazole.
What is the SMILES notation for 4-(pyrrol-1-ylmethyl)-1,3-thiazole?
The canonical SMILES for 4-(pyrrol-1-ylmethyl)-1,3-thiazole is c1ccn(Cc2cscn2)c1.
What is the InChIKey of 4-(pyrrol-1-ylmethyl)-1,3-thiazole?
The InChIKey is FVTDXJATDFCMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2S/c1-2-4-10(3-1)5-8-6-11-7-9-8/h1-4,6-7H,5H2.
What are the key properties of 4-(pyrrol-1-ylmethyl)-1,3-thiazole?
4-(pyrrol-1-ylmethyl)-1,3-thiazole has a molecular weight of 164.23 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrrol-1-ylmethyl)-1,3-thiazole is sourced from PubChem (CID 63812099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).