4-chloro-2-quinazolin-4-ylsulfanyl-1,3-thiazole-5-carbaldehyde

C12H6ClN3OS2 — CID 80693133

IUPAC4-chloro-2-quinazolin-4-ylsulfanyl-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1sc(Sc2ncnc3ccccc23)nc1Cl
InChIInChI=1S/C12H6ClN3OS2/c13-10-9(5-17)18-12(16-10)19-11-7-3-1-2-4-8(7)14-6-15-11/h1-6H
InChIKeyTUHKUGJCOJIBPU-UHFFFAOYSA-N
MW307.79 g/mol
LogP3.70
Rot. Bonds3

About 4-chloro-2-quinazolin-4-ylsulfanyl-1,3-thiazole-5-carbaldehyde

4-chloro-2-quinazolin-4-ylsulfanyl-1,3-thiazole-5-carbaldehyde (PubChem CID 80693133) has the molecular formula C12H6ClN3OS2 and a molecular weight of 307.79 g/mol. Its IUPAC name is 4-chloro-2-quinazolin-4-ylsulfanyl-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-quinazolin-4-ylsulfanyl-1,3-thiazole-5-carbaldehyde
PubChem CID80693133
Molecular FormulaC12H6ClN3OS2
Molecular Weight307.79 g/mol
Exact Mass306.96
IUPAC Name4-chloro-2-quinazolin-4-ylsulfanyl-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1sc(Sc2ncnc3ccccc23)nc1Cl
InChIInChI=1S/C12H6ClN3OS2/c13-10-9(5-17)18-12(16-10)19-11-7-3-1-2-4-8(7)14-6-15-11/h1-6H
InChIKeyTUHKUGJCOJIBPU-UHFFFAOYSA-N
XLogP3.70
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.79
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-quinazolin-4-ylsulfanyl-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-chloro-2-quinazolin-4-ylsulfanyl-1,3-thiazole-5-carbaldehyde (CID 80693133) is 4-chloro-2-quinazolin-4-ylsulfanyl-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-quinazolin-4-ylsulfanyl-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-quinazolin-4-ylsulfanyl-1,3-thiazole-5-carbaldehyde is O=Cc1sc(Sc2ncnc3ccccc23)nc1Cl.
What is the InChIKey of 4-chloro-2-quinazolin-4-ylsulfanyl-1,3-thiazole-5-carbaldehyde?
The InChIKey is TUHKUGJCOJIBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClN3OS2/c13-10-9(5-17)18-12(16-10)19-11-7-3-1-2-4-8(7)14-6-15-11/h1-6H.
What are the key properties of 4-chloro-2-quinazolin-4-ylsulfanyl-1,3-thiazole-5-carbaldehyde?
4-chloro-2-quinazolin-4-ylsulfanyl-1,3-thiazole-5-carbaldehyde has a molecular weight of 307.79 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-quinazolin-4-ylsulfanyl-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 80693133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).