2-methyl-6H-pyrrolo[3,2-e][1,3]benzothiazole-8-carbaldehyde

C11H8N2OS — CID 178076644

IUPAC2-methyl-6H-pyrrolo[3,2-e][1,3]benzothiazole-8-carbaldehyde
SMILESCc1nc2c(ccc3[nH]cc(C=O)c32)s1
InChIInChI=1S/C11H8N2OS/c1-6-13-11-9(15-6)3-2-8-10(11)7(5-14)4-12-8/h2-5,12H,1H3
InChIKeyIWCZOUQCQCTHSK-UHFFFAOYSA-N
MW216.27 g/mol
LogP2.90
Rot. Bonds1

About 2-methyl-6H-pyrrolo[3,2-e][1,3]benzothiazole-8-carbaldehyde

2-methyl-6H-pyrrolo[3,2-e][1,3]benzothiazole-8-carbaldehyde (PubChem CID 178076644) has the molecular formula C11H8N2OS and a molecular weight of 216.27 g/mol. Its IUPAC name is 2-methyl-6H-pyrrolo[3,2-e][1,3]benzothiazole-8-carbaldehyde.

Molecular Properties

Compound Name2-methyl-6H-pyrrolo[3,2-e][1,3]benzothiazole-8-carbaldehyde
PubChem CID178076644
Molecular FormulaC11H8N2OS
Molecular Weight216.27 g/mol
Exact Mass216.04
IUPAC Name2-methyl-6H-pyrrolo[3,2-e][1,3]benzothiazole-8-carbaldehyde
SMILESCc1nc2c(ccc3[nH]cc(C=O)c32)s1
InChIInChI=1S/C11H8N2OS/c1-6-13-11-9(15-6)3-2-8-10(11)7(5-14)4-12-8/h2-5,12H,1H3
InChIKeyIWCZOUQCQCTHSK-UHFFFAOYSA-N
XLogP2.90
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.27
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-6H-pyrrolo[3,2-e][1,3]benzothiazole-8-carbaldehyde?
The IUPAC name of 2-methyl-6H-pyrrolo[3,2-e][1,3]benzothiazole-8-carbaldehyde (CID 178076644) is 2-methyl-6H-pyrrolo[3,2-e][1,3]benzothiazole-8-carbaldehyde.
What is the SMILES notation for 2-methyl-6H-pyrrolo[3,2-e][1,3]benzothiazole-8-carbaldehyde?
The canonical SMILES for 2-methyl-6H-pyrrolo[3,2-e][1,3]benzothiazole-8-carbaldehyde is Cc1nc2c(ccc3[nH]cc(C=O)c32)s1.
What is the InChIKey of 2-methyl-6H-pyrrolo[3,2-e][1,3]benzothiazole-8-carbaldehyde?
The InChIKey is IWCZOUQCQCTHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2OS/c1-6-13-11-9(15-6)3-2-8-10(11)7(5-14)4-12-8/h2-5,12H,1H3.
What are the key properties of 2-methyl-6H-pyrrolo[3,2-e][1,3]benzothiazole-8-carbaldehyde?
2-methyl-6H-pyrrolo[3,2-e][1,3]benzothiazole-8-carbaldehyde has a molecular weight of 216.27 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6H-pyrrolo[3,2-e][1,3]benzothiazole-8-carbaldehyde is sourced from PubChem (CID 178076644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).