4-chloro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanyl-1,3-thiazole-5-carbaldehyde

C11H10ClN3OS2 — CID 80693455

IUPAC4-chloro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanyl-1,3-thiazole-5-carbaldehyde
SMILESCc1nc(Sc2nc(Cl)c(C=O)s2)nc(C)c1C
InChIInChI=1S/C11H10ClN3OS2/c1-5-6(2)13-10(14-7(5)3)18-11-15-9(12)8(4-16)17-11/h4H,1-3H3
InChIKeyDWSWUOWNKMTHNB-UHFFFAOYSA-N
MW299.81 g/mol
LogP3.48
Rot. Bonds3

About 4-chloro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanyl-1,3-thiazole-5-carbaldehyde

4-chloro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanyl-1,3-thiazole-5-carbaldehyde (PubChem CID 80693455) has the molecular formula C11H10ClN3OS2 and a molecular weight of 299.81 g/mol. Its IUPAC name is 4-chloro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanyl-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanyl-1,3-thiazole-5-carbaldehyde
PubChem CID80693455
Molecular FormulaC11H10ClN3OS2
Molecular Weight299.81 g/mol
Exact Mass299.00
IUPAC Name4-chloro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanyl-1,3-thiazole-5-carbaldehyde
SMILESCc1nc(Sc2nc(Cl)c(C=O)s2)nc(C)c1C
InChIInChI=1S/C11H10ClN3OS2/c1-5-6(2)13-10(14-7(5)3)18-11-15-9(12)8(4-16)17-11/h4H,1-3H3
InChIKeyDWSWUOWNKMTHNB-UHFFFAOYSA-N
XLogP3.48
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.81
LogP ≤ 53.48
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-(4,5,6-trimethylpyrimidin-2-yl)sulfanyl-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-chloro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanyl-1,3-thiazole-5-carbaldehyde (CID 80693455) is 4-chloro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanyl-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanyl-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanyl-1,3-thiazole-5-carbaldehyde is Cc1nc(Sc2nc(Cl)c(C=O)s2)nc(C)c1C.
What is the InChIKey of 4-chloro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanyl-1,3-thiazole-5-carbaldehyde?
The InChIKey is DWSWUOWNKMTHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3OS2/c1-5-6(2)13-10(14-7(5)3)18-11-15-9(12)8(4-16)17-11/h4H,1-3H3.
What are the key properties of 4-chloro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanyl-1,3-thiazole-5-carbaldehyde?
4-chloro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanyl-1,3-thiazole-5-carbaldehyde has a molecular weight of 299.81 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanyl-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 80693455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).