7-ethyl-5-methyl-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium iodide

C15H15IN2S — CID 21205356

IUPAC7-ethyl-5-methyl-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium iodide
SMILESCCc1cc(C)[n+]2c(-c3ccccc3)csc2n1.[I-]
InChIInChI=1S/C15H15N2S.HI/c1-3-13-9-11(2)17-14(10-18-15(17)16-13)12-7-5-4-6-8-12;/h4-10H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyQBKYXIBPBKMAQY-UHFFFAOYSA-M
MW382.27 g/mol
LogP0.42
Rot. Bonds2

About 7-ethyl-5-methyl-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium iodide

7-ethyl-5-methyl-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium iodide (PubChem CID 21205356) has the molecular formula C15H15IN2S and a molecular weight of 382.27 g/mol. Its IUPAC name is 7-ethyl-5-methyl-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium iodide.

Molecular Properties

Compound Name7-ethyl-5-methyl-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium iodide
PubChem CID21205356
Molecular FormulaC15H15IN2S
Molecular Weight382.27 g/mol
Exact Mass382.00
IUPAC Name7-ethyl-5-methyl-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium iodide
SMILESCCc1cc(C)[n+]2c(-c3ccccc3)csc2n1.[I-]
InChIInChI=1S/C15H15N2S.HI/c1-3-13-9-11(2)17-14(10-18-15(17)16-13)12-7-5-4-6-8-12;/h4-10H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyQBKYXIBPBKMAQY-UHFFFAOYSA-M
XLogP0.42
TPSA16.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.27
LogP ≤ 50.42
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
4-ethyl-2-phenyl-1,3-thiazole
CID 5324799
ethane;4-ethyl-2-phenyl-1,3-thiazole
CID 91427044
4-ethyl-2-phenyl-1,3-thiazole;dihydrochloride
CID 118514483
3-ethyl-2-methyl-4-(4-phenylphenyl)-1,3-thiazol-3-ium
CID 54222066
N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]propan-2-amine
CID 79016244
3-ethyl-4-phenyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-3-ium-2-amine bromide
CID 45125483
(6-ethyl-2-phenylpyrimidin-4-yl)hydrazine
CID 62252566
2-ethyl-4-propan-2-ylquinoline
CID 144871804
4-ethyl-2-(5-ethyl-3-phenylpyrazol-1-yl)-6-phenylpyrimidine
CID 14273114
2,6-dimethyl-4-phenyl-1-propylpyridin-1-ium
CID 15193545
4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]-N-[(1R)-1-phenylethyl]pyridin-2-amine
CID 10294370

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-5-methyl-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium iodide?
The IUPAC name of 7-ethyl-5-methyl-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium iodide (CID 21205356) is 7-ethyl-5-methyl-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium iodide.
What is the SMILES notation for 7-ethyl-5-methyl-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium iodide?
The canonical SMILES for 7-ethyl-5-methyl-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium iodide is CCc1cc(C)[n+]2c(-c3ccccc3)csc2n1.[I-].
What is the InChIKey of 7-ethyl-5-methyl-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium iodide?
The InChIKey is QBKYXIBPBKMAQY-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15N2S.HI/c1-3-13-9-11(2)17-14(10-18-15(17)16-13)12-7-5-4-6-8-12;/h4-10H,3H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 7-ethyl-5-methyl-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium iodide?
7-ethyl-5-methyl-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium iodide has a molecular weight of 382.27 g/mol, XLogP of 0.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-5-methyl-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium iodide is sourced from PubChem (CID 21205356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).