7-[(E)-2-[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]ethenyl]-6-iodo-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C20H21IN2O3S — CID 66753394

IUPAC7-[(E)-2-[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]ethenyl]-6-iodo-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1cccc(/C=C/c2nc3sccn3c(=O)c2I)c1OCC(C)(C)C
InChIInChI=1S/C20H21IN2O3S/c1-20(2,3)12-26-17-13(6-5-7-15(17)25-4)8-9-14-16(21)18(24)23-10-11-27-19(23)22-14/h5-11H,12H2,1-4H3/b9-8+
InChIKeyOXSLFLRTGZDCET-CMDGGOBGSA-N
MW496.37 g/mol
LogP4.96
Rot. Bonds5

About 7-[(E)-2-[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]ethenyl]-6-iodo-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[(E)-2-[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]ethenyl]-6-iodo-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 66753394) has the molecular formula C20H21IN2O3S and a molecular weight of 496.37 g/mol. Its IUPAC name is 7-[(E)-2-[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]ethenyl]-6-iodo-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(E)-2-[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]ethenyl]-6-iodo-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID66753394
Molecular FormulaC20H21IN2O3S
Molecular Weight496.37 g/mol
Exact Mass496.03
IUPAC Name7-[(E)-2-[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]ethenyl]-6-iodo-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1cccc(/C=C/c2nc3sccn3c(=O)c2I)c1OCC(C)(C)C
InChIInChI=1S/C20H21IN2O3S/c1-20(2,3)12-26-17-13(6-5-7-15(17)25-4)8-9-14-16(21)18(24)23-10-11-27-19(23)22-14/h5-11H,12H2,1-4H3/b9-8+
InChIKeyOXSLFLRTGZDCET-CMDGGOBGSA-N
XLogP4.96
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.37
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium (4-tert-butyl-1,3-thiazol-2-yl)-[6-[(E)-2-[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carbonyl]azanide
CID 46832951
6-[(E)-2-[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]ethenyl]-N-ethyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 46832953
7-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 66753133
4-[7-[2-(3-methoxy-2-pentoxyphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]benzonitrile
CID 66753437
7-[2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]-6-[4-(trifluoromethoxy)phenyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 66752771
7-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-(4-hydroxyphenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 66753387
(4-nitrophenyl) 6-[(E)-2-[3-(difluoromethoxy)-2-(2,2-dimethylpropoxy)phenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carboxylate
CID 86761710
7-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 66753446
6-[(E)-2-[3-(difluoromethoxy)-2-(2,2-dimethylpropoxy)phenyl]ethenyl]-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 46833852
N-(4-tert-butyl-1,3-thiazol-2-yl)-6-[(E)-2-(3-methoxy-2-prop-1-en-2-yloxyphenyl)ethenyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 59369918
6-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 75215309
6-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-N-[4-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 67549825

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-2-[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]ethenyl]-6-iodo-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(E)-2-[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]ethenyl]-6-iodo-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 66753394) is 7-[(E)-2-[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]ethenyl]-6-iodo-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(E)-2-[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]ethenyl]-6-iodo-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(E)-2-[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]ethenyl]-6-iodo-[1,3]thiazolo[3,2-a]pyrimidin-5-one is COc1cccc(/C=C/c2nc3sccn3c(=O)c2I)c1OCC(C)(C)C.
What is the InChIKey of 7-[(E)-2-[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]ethenyl]-6-iodo-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is OXSLFLRTGZDCET-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H21IN2O3S/c1-20(2,3)12-26-17-13(6-5-7-15(17)25-4)8-9-14-16(21)18(24)23-10-11-27-19(23)22-14/h5-11H,12H2,1-4H3/b9-8+.
What are the key properties of 7-[(E)-2-[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]ethenyl]-6-iodo-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[(E)-2-[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]ethenyl]-6-iodo-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 496.37 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-2-[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]ethenyl]-6-iodo-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 66753394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).