3-(4-chlorophenyl)-5,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium iodide

C14H12ClIN2S — CID 21205363

IUPAC3-(4-chlorophenyl)-5,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium iodide
SMILESCc1cc(C)[n+]2c(-c3ccc(Cl)cc3)csc2n1.[I-]
InChIInChI=1S/C14H12ClN2S.HI/c1-9-7-10(2)17-13(8-18-14(17)16-9)11-3-5-12(15)6-4-11;/h3-8H,1-2H3;1H/q+1;/p-1
InChIKeyQXLAUZMWQFRYQH-UHFFFAOYSA-M
MW402.69 g/mol
LogP0.82
Rot. Bonds1

About 3-(4-chlorophenyl)-5,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium iodide

3-(4-chlorophenyl)-5,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium iodide (PubChem CID 21205363) has the molecular formula C14H12ClIN2S and a molecular weight of 402.69 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium iodide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium iodide
PubChem CID21205363
Molecular FormulaC14H12ClIN2S
Molecular Weight402.69 g/mol
Exact Mass401.95
IUPAC Name3-(4-chlorophenyl)-5,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium iodide
SMILESCc1cc(C)[n+]2c(-c3ccc(Cl)cc3)csc2n1.[I-]
InChIInChI=1S/C14H12ClN2S.HI/c1-9-7-10(2)17-13(8-18-14(17)16-9)11-3-5-12(15)6-4-11;/h3-8H,1-2H3;1H/q+1;/p-1
InChIKeyQXLAUZMWQFRYQH-UHFFFAOYSA-M
XLogP0.82
TPSA16.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.69
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5,7-dimethyl-3-(4-methylphenyl)-[1,3]thiazolo[3,2-a]pyrimidin-4-ium
CID 5171195
3-(4-chlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine
CID 42631944
4-(4-chlorophenyl)-N-(3,4-dichlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-amine
CID 2781348
2-(4-bromophenyl)-4-(4-chlorophenyl)-1,6-dimethylpyridin-1-ium
CID 154594136
4-(4-chlorophenyl)-2-ethyl-1,3-thiazole
CID 2804464
4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3-methyl-1,3-thiazol-3-ium-2-amine
CID 2781484
2-[5-chloro-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-4,6-dimethylpyrimidine
CID 30032648
4-chloro-2-(4-chlorophenyl)-1,3-thiazole
CID 83158200
3-[4-(4-chlorophenyl)phenyl]-7-(4-methylphenyl)quinoline
CID 170294742
1,7-dichloro-3-methylisoquinoline
CID 21388033
2,6-bis(4-chlorophenyl)-4-(4-methylphenyl)pyridine
CID 101453856
5-(4-chlorophenyl)-2,4,6-trimethylpyrimidine
CID 13046106

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium iodide?
The IUPAC name of 3-(4-chlorophenyl)-5,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium iodide (CID 21205363) is 3-(4-chlorophenyl)-5,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium iodide.
What is the SMILES notation for 3-(4-chlorophenyl)-5,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium iodide?
The canonical SMILES for 3-(4-chlorophenyl)-5,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium iodide is Cc1cc(C)[n+]2c(-c3ccc(Cl)cc3)csc2n1.[I-].
What is the InChIKey of 3-(4-chlorophenyl)-5,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium iodide?
The InChIKey is QXLAUZMWQFRYQH-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12ClN2S.HI/c1-9-7-10(2)17-13(8-18-14(17)16-9)11-3-5-12(15)6-4-11;/h3-8H,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-(4-chlorophenyl)-5,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium iodide?
3-(4-chlorophenyl)-5,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium iodide has a molecular weight of 402.69 g/mol, XLogP of 0.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium iodide is sourced from PubChem (CID 21205363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).