2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]butan-1-ol

C12H16N2OS — CID 116969624

IUPAC2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]butan-1-ol
SMILESCCC(CO)Cc1nc(-c2ccc[nH]2)cs1
InChIInChI=1S/C12H16N2OS/c1-2-9(7-15)6-12-14-11(8-16-12)10-4-3-5-13-10/h3-5,8-9,13,15H,2,6-7H2,1H3
InChIKeyQFXFSQFDARRHJY-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.70
Rot. Bonds5

About 2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]butan-1-ol

2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]butan-1-ol (PubChem CID 116969624) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]butan-1-ol.

Molecular Properties

Compound Name2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]butan-1-ol
PubChem CID116969624
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]butan-1-ol
SMILESCCC(CO)Cc1nc(-c2ccc[nH]2)cs1
InChIInChI=1S/C12H16N2OS/c1-2-9(7-15)6-12-14-11(8-16-12)10-4-3-5-13-10/h3-5,8-9,13,15H,2,6-7H2,1H3
InChIKeyQFXFSQFDARRHJY-UHFFFAOYSA-N
XLogP2.70
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]butan-1-ol?
The IUPAC name of 2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]butan-1-ol (CID 116969624) is 2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]butan-1-ol.
What is the SMILES notation for 2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]butan-1-ol?
The canonical SMILES for 2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]butan-1-ol is CCC(CO)Cc1nc(-c2ccc[nH]2)cs1.
What is the InChIKey of 2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]butan-1-ol?
The InChIKey is QFXFSQFDARRHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-2-9(7-15)6-12-14-11(8-16-12)10-4-3-5-13-10/h3-5,8-9,13,15H,2,6-7H2,1H3.
What are the key properties of 2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]butan-1-ol?
2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]butan-1-ol has a molecular weight of 236.34 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]butan-1-ol is sourced from PubChem (CID 116969624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).