2-(1,3-benzothiazol-2-ylsulfanyl)-1,3-thiazole-5-carbaldehyde

C11H6N2OS3 — CID 1484909

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1cnc(Sc2nc3ccccc3s2)s1
InChIInChI=1S/C11H6N2OS3/c14-6-7-5-12-10(15-7)17-11-13-8-3-1-2-4-9(8)16-11/h1-6H
InChIKeyORLYVQPXZHRLPQ-UHFFFAOYSA-N
MW278.38 g/mol
LogP3.72
Rot. Bonds3

About 2-(1,3-benzothiazol-2-ylsulfanyl)-1,3-thiazole-5-carbaldehyde

2-(1,3-benzothiazol-2-ylsulfanyl)-1,3-thiazole-5-carbaldehyde (PubChem CID 1484909) has the molecular formula C11H6N2OS3 and a molecular weight of 278.38 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-1,3-thiazole-5-carbaldehyde
PubChem CID1484909
Molecular FormulaC11H6N2OS3
Molecular Weight278.38 g/mol
Exact Mass277.96
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1cnc(Sc2nc3ccccc3s2)s1
InChIInChI=1S/C11H6N2OS3/c14-6-7-5-12-10(15-7)17-11-13-8-3-1-2-4-9(8)16-11/h1-6H
InChIKeyORLYVQPXZHRLPQ-UHFFFAOYSA-N
XLogP3.72
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(5-iodopyrimidin-2-yl)sulfanyl-1,3-benzothiazole
CID 115620498
4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-difluorobenzaldehyde
CID 63802848
4-(1,3-benzothiazol-2-ylsulfanyl)-3-methylbenzaldehyde
CID 55238001
2-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]-1,3-benzothiazole
CID 83156623
2-(1-methyltetrazol-5-yl)sulfanyl-1,3-benzothiazole
CID 18707851
[6-(1,3-benzothiazol-2-ylsulfanyl)-3-pyridinyl]methanol
CID 80651110
ethane;2-methylsulfanyl-1,3-benzothiazole
CID 143023766
2-(1-tert-butyltetrazol-5-yl)sulfanyl-1,3-benzothiazole
CID 18707808
4-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpyrimidin-2-amine
CID 80886922
4-(1,3-benzothiazol-2-ylsulfanyl)pyrimidin-2-amine
CID 80886924
2-(2-chloroquinazolin-4-yl)sulfanyl-1,3-benzothiazole
CID 22693192
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1,3-benzothiazole
CID 21234014

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1,3-thiazole-5-carbaldehyde (CID 1484909) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1,3-thiazole-5-carbaldehyde is O=Cc1cnc(Sc2nc3ccccc3s2)s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is ORLYVQPXZHRLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N2OS3/c14-6-7-5-12-10(15-7)17-11-13-8-3-1-2-4-9(8)16-11/h1-6H.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1,3-thiazole-5-carbaldehyde?
2-(1,3-benzothiazol-2-ylsulfanyl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 278.38 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 1484909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).