2-[methyl(1,3-thiazol-4-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde

C9H9N3OS2 — CID 62750626

IUPAC2-[methyl(1,3-thiazol-4-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde
SMILESCN(Cc1cscn1)c1ncc(C=O)s1
InChIInChI=1S/C9H9N3OS2/c1-12(3-7-5-14-6-11-7)9-10-2-8(4-13)15-9/h2,4-6H,3H2,1H3
InChIKeyKEJSTSKOIKRYGQ-UHFFFAOYSA-N
MW239.33 g/mol
LogP2.05
Rot. Bonds4

About 2-[methyl(1,3-thiazol-4-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde

2-[methyl(1,3-thiazol-4-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde (PubChem CID 62750626) has the molecular formula C9H9N3OS2 and a molecular weight of 239.33 g/mol. Its IUPAC name is 2-[methyl(1,3-thiazol-4-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[methyl(1,3-thiazol-4-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde
PubChem CID62750626
Molecular FormulaC9H9N3OS2
Molecular Weight239.33 g/mol
Exact Mass239.02
IUPAC Name2-[methyl(1,3-thiazol-4-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde
SMILESCN(Cc1cscn1)c1ncc(C=O)s1
InChIInChI=1S/C9H9N3OS2/c1-12(3-7-5-14-6-11-7)9-10-2-8(4-13)15-9/h2,4-6H,3H2,1H3
InChIKeyKEJSTSKOIKRYGQ-UHFFFAOYSA-N
XLogP2.05
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.33
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methyl-1,3-thiazol-2-yl)-2-propan-2-yl-1,3-thiazole-5-carboxamide
CID 132293559
2-(4-methyl-1H-imidazol-1-yl)-1,3-thiazole-5-carbaldehyde
CID 77231200
1-[(1S)-1-(1,3-thiazol-2-yl)ethyl]imidazole-4-carbaldehyde
CID 166520480
1-[(1S)-1-(1,3-thiazol-5-yl)ethyl]imidazole-4-carbaldehyde
CID 166520571
(2-Tert-butyl-1,3-thiazol-5-yl)-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 47897487
(2-Ethyl-1,3-thiazol-5-yl)-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 48593037
2-[4-(1,3-Thiazol-2-yl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde
CID 55114084
N-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 62046328
2-[Methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1,3-thiazole-5-carbaldehyde
CID 62750633
1-[2-[Methyl(1,3-thiazol-4-ylmethyl)amino]-1,3-thiazol-5-yl]ethanone
CID 62750796
1-[2-[Methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1,3-thiazol-5-yl]ethanone
CID 62750803
2-[Methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1,3-thiazole-5-carboxylic acid
CID 62753656

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(1,3-thiazol-4-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-[methyl(1,3-thiazol-4-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde (CID 62750626) is 2-[methyl(1,3-thiazol-4-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-[methyl(1,3-thiazol-4-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-[methyl(1,3-thiazol-4-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde is CN(Cc1cscn1)c1ncc(C=O)s1.
What is the InChIKey of 2-[methyl(1,3-thiazol-4-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde?
The InChIKey is KEJSTSKOIKRYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3OS2/c1-12(3-7-5-14-6-11-7)9-10-2-8(4-13)15-9/h2,4-6H,3H2,1H3.
What are the key properties of 2-[methyl(1,3-thiazol-4-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde?
2-[methyl(1,3-thiazol-4-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde has a molecular weight of 239.33 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(1,3-thiazol-4-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 62750626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).