1-(1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde

C12H8N2OS — CID 3159622

IUPAC1-(1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde
SMILESO=Cc1cccn1-c1nc2ccccc2s1
InChIInChI=1S/C12H8N2OS/c15-8-9-4-3-7-14(9)12-13-10-5-1-2-6-11(10)16-12/h1-8H
InChIKeyJCPITNDUNCSNNZ-UHFFFAOYSA-N
MW228.28 g/mol
LogP2.90
Rot. Bonds2

About 1-(1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde

1-(1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde (PubChem CID 3159622) has the molecular formula C12H8N2OS and a molecular weight of 228.28 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde
PubChem CID3159622
Molecular FormulaC12H8N2OS
Molecular Weight228.28 g/mol
Exact Mass228.04
IUPAC Name1-(1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde
SMILESO=Cc1cccn1-c1nc2ccccc2s1
InChIInChI=1S/C12H8N2OS/c15-8-9-4-3-7-14(9)12-13-10-5-1-2-6-11(10)16-12/h1-8H
InChIKeyJCPITNDUNCSNNZ-UHFFFAOYSA-N
XLogP2.90
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(6-methyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde
CID 3784448
1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde
CID 3332257
1-(1,3-benzothiazol-2-yl)pyrrole-2-carbonitrile
CID 99713917
1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carbaldehyde
CID 50742382
1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carbaldehyde
CID 50742381
CID 58036200
CID 58036200
2-(1,3-benzothiazol-2-yl)-3-methyl-1H-1,2,4-triazol-5-one
CID 115371955
1-(1,3-benzothiazol-2-yl)pyrazol-3-amine
CID 57073470
2-(tetrazol-2-yl)-1,3-benzothiazole
CID 10130426
1-(1,3-benzothiazol-2-yl)piperidine-3-carbaldehyde
CID 62664339
2-(3-nitropyrazol-1-yl)-1,3-benzothiazole
CID 49429533
1-(1,3-benzothiazol-2-ylmethyl)pyrrole-3-carbaldehyde
CID 104631548

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde (CID 3159622) is 1-(1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde is O=Cc1cccn1-c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde?
The InChIKey is JCPITNDUNCSNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2OS/c15-8-9-4-3-7-14(9)12-13-10-5-1-2-6-11(10)16-12/h1-8H.
What are the key properties of 1-(1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde?
1-(1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde has a molecular weight of 228.28 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde is sourced from PubChem (CID 3159622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).