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

C12H16N2OS — CID 116967340

IUPAC3-methyl-2-[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]butan-1-ol
SMILESCC(C)C(CO)c1nc(-c2cc[nH]c2)cs1
InChIInChI=1S/C12H16N2OS/c1-8(2)10(6-15)12-14-11(7-16-12)9-3-4-13-5-9/h3-5,7-8,10,13,15H,6H2,1-2H3
InChIKeyJMIXYLSCTAALQY-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.87
Rot. Bonds4

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

3-methyl-2-[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]butan-1-ol (PubChem CID 116967340) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 3-methyl-2-[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]butan-1-ol.

Molecular Properties

Compound Name3-methyl-2-[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]butan-1-ol
PubChem CID116967340
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name3-methyl-2-[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]butan-1-ol
SMILESCC(C)C(CO)c1nc(-c2cc[nH]c2)cs1
InChIInChI=1S/C12H16N2OS/c1-8(2)10(6-15)12-14-11(7-16-12)9-3-4-13-5-9/h3-5,7-8,10,13,15H,6H2,1-2H3
InChIKeyJMIXYLSCTAALQY-UHFFFAOYSA-N
XLogP2.87
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-(4-phenyl-1,3-thiazol-2-yl)butan-1-ol
CID 116967334
[1-[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]cyclopropyl]methanol
CID 116966914
2-[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]-3-methylbutan-1-ol
CID 116967341
4-(1H-pyrrol-3-yl)-1,3-thiazol-2-amine
CID 15327676
N-[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]acetamide
CID 15327677
[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]methanamine
CID 82280712
4-(1H-pyrrol-3-yl)-2-(trifluoromethyl)-1,3-thiazole
CID 116967685
2-[[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]sulfanyl]acetic acid
CID 82292777
3-methyl-3-[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]butan-1-amine
CID 116965180
3-methyl-2-[4-(1H-pyrrol-3-yl)pyrimidin-2-yl]butan-1-amine
CID 116903216
N,2-dimethyl-1-[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]propan-2-amine
CID 116968788
3-methyl-2-(2-propan-2-yl-1,3-thiazol-4-yl)butan-1-ol
CID 116891359

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]butan-1-ol?
The IUPAC name of 3-methyl-2-[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]butan-1-ol (CID 116967340) is 3-methyl-2-[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]butan-1-ol.
What is the SMILES notation for 3-methyl-2-[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]butan-1-ol?
The canonical SMILES for 3-methyl-2-[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]butan-1-ol is CC(C)C(CO)c1nc(-c2cc[nH]c2)cs1.
What is the InChIKey of 3-methyl-2-[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]butan-1-ol?
The InChIKey is JMIXYLSCTAALQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-8(2)10(6-15)12-14-11(7-16-12)9-3-4-13-5-9/h3-5,7-8,10,13,15H,6H2,1-2H3.
What are the key properties of 3-methyl-2-[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]butan-1-ol?
3-methyl-2-[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]butan-1-ol has a molecular weight of 236.34 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]butan-1-ol is sourced from PubChem (CID 116967340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).