1-(5-bromo-4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde

C14H11BrN2OS — CID 3777037

IUPAC1-(5-bromo-4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde
SMILESCc1cc2sc(-n3cccc3C=O)nc2c(C)c1Br
InChIInChI=1S/C14H11BrN2OS/c1-8-6-11-13(9(2)12(8)15)16-14(19-11)17-5-3-4-10(17)7-18/h3-7H,1-2H3
InChIKeyZCYLDDJRYVBYQP-UHFFFAOYSA-N
MW335.23 g/mol
LogP4.28
Rot. Bonds2

About 1-(5-bromo-4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde

1-(5-bromo-4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde (PubChem CID 3777037) has the molecular formula C14H11BrN2OS and a molecular weight of 335.23 g/mol. Its IUPAC name is 1-(5-bromo-4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-(5-bromo-4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde
PubChem CID3777037
Molecular FormulaC14H11BrN2OS
Molecular Weight335.23 g/mol
Exact Mass333.98
IUPAC Name1-(5-bromo-4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde
SMILESCc1cc2sc(-n3cccc3C=O)nc2c(C)c1Br
InChIInChI=1S/C14H11BrN2OS/c1-8-6-11-13(9(2)12(8)15)16-14(19-11)17-5-3-4-10(17)7-18/h3-7H,1-2H3
InChIKeyZCYLDDJRYVBYQP-UHFFFAOYSA-N
XLogP4.28
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde?
The IUPAC name of 1-(5-bromo-4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde (CID 3777037) is 1-(5-bromo-4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-(5-bromo-4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde?
The canonical SMILES for 1-(5-bromo-4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde is Cc1cc2sc(-n3cccc3C=O)nc2c(C)c1Br.
What is the InChIKey of 1-(5-bromo-4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde?
The InChIKey is ZCYLDDJRYVBYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2OS/c1-8-6-11-13(9(2)12(8)15)16-14(19-11)17-5-3-4-10(17)7-18/h3-7H,1-2H3.
What are the key properties of 1-(5-bromo-4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde?
1-(5-bromo-4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde has a molecular weight of 335.23 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde is sourced from PubChem (CID 3777037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).