2-[methyl(thiolan-3-yl)amino]-1,3-thiazole-5-carbaldehyde

C9H12N2OS2 — CID 62757636

IUPAC2-[methyl(thiolan-3-yl)amino]-1,3-thiazole-5-carbaldehyde
SMILESCN(c1ncc(C=O)s1)C1CCSC1
InChIInChI=1S/C9H12N2OS2/c1-11(7-2-3-13-6-7)9-10-4-8(5-12)14-9/h4-5,7H,2-3,6H2,1H3
InChIKeyJVFHKDLEMJGPNU-UHFFFAOYSA-N
MW228.34 g/mol
LogP1.90
Rot. Bonds3

About 2-[methyl(thiolan-3-yl)amino]-1,3-thiazole-5-carbaldehyde

2-[methyl(thiolan-3-yl)amino]-1,3-thiazole-5-carbaldehyde (PubChem CID 62757636) has the molecular formula C9H12N2OS2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 2-[methyl(thiolan-3-yl)amino]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[methyl(thiolan-3-yl)amino]-1,3-thiazole-5-carbaldehyde
PubChem CID62757636
Molecular FormulaC9H12N2OS2
Molecular Weight228.34 g/mol
Exact Mass228.04
IUPAC Name2-[methyl(thiolan-3-yl)amino]-1,3-thiazole-5-carbaldehyde
SMILESCN(c1ncc(C=O)s1)C1CCSC1
InChIInChI=1S/C9H12N2OS2/c1-11(7-2-3-13-6-7)9-10-4-8(5-12)14-9/h4-5,7H,2-3,6H2,1H3
InChIKeyJVFHKDLEMJGPNU-UHFFFAOYSA-N
XLogP1.90
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl(thiolan-3-yl)amino]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-[methyl(thiolan-3-yl)amino]-1,3-thiazole-5-carbaldehyde (CID 62757636) is 2-[methyl(thiolan-3-yl)amino]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-[methyl(thiolan-3-yl)amino]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-[methyl(thiolan-3-yl)amino]-1,3-thiazole-5-carbaldehyde is CN(c1ncc(C=O)s1)C1CCSC1.
What is the InChIKey of 2-[methyl(thiolan-3-yl)amino]-1,3-thiazole-5-carbaldehyde?
The InChIKey is JVFHKDLEMJGPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS2/c1-11(7-2-3-13-6-7)9-10-4-8(5-12)14-9/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 2-[methyl(thiolan-3-yl)amino]-1,3-thiazole-5-carbaldehyde?
2-[methyl(thiolan-3-yl)amino]-1,3-thiazole-5-carbaldehyde has a molecular weight of 228.34 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(thiolan-3-yl)amino]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 62757636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).