6-methanimidoyl-4-methyl-2-(1H-pyrazol-5-ylmethyl)pyrrolo[2,3-d][1,3]thiazole-5-carbaldehyde

C12H11N5OS — CID 142530916

IUPAC6-methanimidoyl-4-methyl-2-(1H-pyrazol-5-ylmethyl)pyrrolo[2,3-d][1,3]thiazole-5-carbaldehyde
SMILES[H]/N=C/c1c(C=O)n(C)c2nc(Cc3ccn[nH]3)sc12
InChIInChI=1S/C12H11N5OS/c1-17-9(6-18)8(5-13)11-12(17)15-10(19-11)4-7-2-3-14-16-7/h2-3,5-6,13H,4H2,1H3,(H,14,16)/b13-5+
InChIKeyFGTQXURAPNCPMR-WLRTZDKTSA-N
MW273.32 g/mol
LogP1.76
Rot. Bonds4

About 6-methanimidoyl-4-methyl-2-(1H-pyrazol-5-ylmethyl)pyrrolo[2,3-d][1,3]thiazole-5-carbaldehyde

6-methanimidoyl-4-methyl-2-(1H-pyrazol-5-ylmethyl)pyrrolo[2,3-d][1,3]thiazole-5-carbaldehyde (PubChem CID 142530916) has the molecular formula C12H11N5OS and a molecular weight of 273.32 g/mol. Its IUPAC name is 6-methanimidoyl-4-methyl-2-(1H-pyrazol-5-ylmethyl)pyrrolo[2,3-d][1,3]thiazole-5-carbaldehyde.

Molecular Properties

Compound Name6-methanimidoyl-4-methyl-2-(1H-pyrazol-5-ylmethyl)pyrrolo[2,3-d][1,3]thiazole-5-carbaldehyde
PubChem CID142530916
Molecular FormulaC12H11N5OS
Molecular Weight273.32 g/mol
Exact Mass273.07
IUPAC Name6-methanimidoyl-4-methyl-2-(1H-pyrazol-5-ylmethyl)pyrrolo[2,3-d][1,3]thiazole-5-carbaldehyde
SMILES[H]/N=C/c1c(C=O)n(C)c2nc(Cc3ccn[nH]3)sc12
InChIInChI=1S/C12H11N5OS/c1-17-9(6-18)8(5-13)11-12(17)15-10(19-11)4-7-2-3-14-16-7/h2-3,5-6,13H,4H2,1H3,(H,14,16)/b13-5+
InChIKeyFGTQXURAPNCPMR-WLRTZDKTSA-N
XLogP1.76
TPSA87.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methanimidoyl-4-methyl-2-(1H-pyrazol-5-ylmethyl)pyrrolo[2,3-d][1,3]thiazole-5-carbaldehyde?
The IUPAC name of 6-methanimidoyl-4-methyl-2-(1H-pyrazol-5-ylmethyl)pyrrolo[2,3-d][1,3]thiazole-5-carbaldehyde (CID 142530916) is 6-methanimidoyl-4-methyl-2-(1H-pyrazol-5-ylmethyl)pyrrolo[2,3-d][1,3]thiazole-5-carbaldehyde.
What is the SMILES notation for 6-methanimidoyl-4-methyl-2-(1H-pyrazol-5-ylmethyl)pyrrolo[2,3-d][1,3]thiazole-5-carbaldehyde?
The canonical SMILES for 6-methanimidoyl-4-methyl-2-(1H-pyrazol-5-ylmethyl)pyrrolo[2,3-d][1,3]thiazole-5-carbaldehyde is [H]/N=C/c1c(C=O)n(C)c2nc(Cc3ccn[nH]3)sc12.
What is the InChIKey of 6-methanimidoyl-4-methyl-2-(1H-pyrazol-5-ylmethyl)pyrrolo[2,3-d][1,3]thiazole-5-carbaldehyde?
The InChIKey is FGTQXURAPNCPMR-WLRTZDKTSA-N. The full InChI is InChI=1S/C12H11N5OS/c1-17-9(6-18)8(5-13)11-12(17)15-10(19-11)4-7-2-3-14-16-7/h2-3,5-6,13H,4H2,1H3,(H,14,16)/b13-5+.
What are the key properties of 6-methanimidoyl-4-methyl-2-(1H-pyrazol-5-ylmethyl)pyrrolo[2,3-d][1,3]thiazole-5-carbaldehyde?
6-methanimidoyl-4-methyl-2-(1H-pyrazol-5-ylmethyl)pyrrolo[2,3-d][1,3]thiazole-5-carbaldehyde has a molecular weight of 273.32 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methanimidoyl-4-methyl-2-(1H-pyrazol-5-ylmethyl)pyrrolo[2,3-d][1,3]thiazole-5-carbaldehyde is sourced from PubChem (CID 142530916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).