4-(1,3-benzothiazol-2-ylmethyl)-6-chloro-2-methylpyrimidine-5-carbaldehyde

C14H10ClN3OS — CID 80725561

IUPAC4-(1,3-benzothiazol-2-ylmethyl)-6-chloro-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(Cc2nc3ccccc3s2)n1
InChIInChI=1S/C14H10ClN3OS/c1-8-16-11(9(7-19)14(15)17-8)6-13-18-10-4-2-3-5-12(10)20-13/h2-5,7H,6H2,1H3
InChIKeyGUKNHCIJIDIJDI-UHFFFAOYSA-N
MW303.77 g/mol
LogP3.45
Rot. Bonds3

About 4-(1,3-benzothiazol-2-ylmethyl)-6-chloro-2-methylpyrimidine-5-carbaldehyde

4-(1,3-benzothiazol-2-ylmethyl)-6-chloro-2-methylpyrimidine-5-carbaldehyde (PubChem CID 80725561) has the molecular formula C14H10ClN3OS and a molecular weight of 303.77 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylmethyl)-6-chloro-2-methylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylmethyl)-6-chloro-2-methylpyrimidine-5-carbaldehyde
PubChem CID80725561
Molecular FormulaC14H10ClN3OS
Molecular Weight303.77 g/mol
Exact Mass303.02
IUPAC Name4-(1,3-benzothiazol-2-ylmethyl)-6-chloro-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(Cc2nc3ccccc3s2)n1
InChIInChI=1S/C14H10ClN3OS/c1-8-16-11(9(7-19)14(15)17-8)6-13-18-10-4-2-3-5-12(10)20-13/h2-5,7H,6H2,1H3
InChIKeyGUKNHCIJIDIJDI-UHFFFAOYSA-N
XLogP3.45
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-methyl-6-(pyridin-2-ylmethyl)pyrimidine-5-carbaldehyde
CID 80726120
2-(1,3-benzothiazol-2-ylmethoxy)-6-chlorobenzaldehyde
CID 104631097
5-(1,3-benzothiazol-2-ylmethyl)furan-2-carbaldehyde
CID 106886546
3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanal
CID 130698450
2-[(4-chloropyrimidin-5-yl)methyl]-1,3-benzothiazole
CID 105371357
6-(1,3-benzothiazol-2-ylmethyl)-5-propylpyrimidin-4-amine
CID 79819323
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-chlorobenzenesulfonamide
CID 7938840
2-[(2,6-dichloro-4-nitrophenyl)methyl]-1,3-benzothiazole;ethane
CID 90998674
1,3-benzothiazol-2-ylmethanesulfonamide
CID 79818870
3-(1,3-benzothiazol-2-yl)-2-hydroxypropanal
CID 79819003
N-(1,3-benzothiazol-2-ylmethyl)methanesulfonamide
CID 60681450
2-ethyl-1,3-benzothiazole
CID 123878265

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylmethyl)-6-chloro-2-methylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-(1,3-benzothiazol-2-ylmethyl)-6-chloro-2-methylpyrimidine-5-carbaldehyde (CID 80725561) is 4-(1,3-benzothiazol-2-ylmethyl)-6-chloro-2-methylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylmethyl)-6-chloro-2-methylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylmethyl)-6-chloro-2-methylpyrimidine-5-carbaldehyde is Cc1nc(Cl)c(C=O)c(Cc2nc3ccccc3s2)n1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylmethyl)-6-chloro-2-methylpyrimidine-5-carbaldehyde?
The InChIKey is GUKNHCIJIDIJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3OS/c1-8-16-11(9(7-19)14(15)17-8)6-13-18-10-4-2-3-5-12(10)20-13/h2-5,7H,6H2,1H3.
What are the key properties of 4-(1,3-benzothiazol-2-ylmethyl)-6-chloro-2-methylpyrimidine-5-carbaldehyde?
4-(1,3-benzothiazol-2-ylmethyl)-6-chloro-2-methylpyrimidine-5-carbaldehyde has a molecular weight of 303.77 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylmethyl)-6-chloro-2-methylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 80725561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).