methyl 1,1-dioxo-2-(2-phenylmethoxyethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazine-3-carboxylate

C17H17N3O5S2 — CID 135317540

IUPACmethyl 1,1-dioxo-2-(2-phenylmethoxyethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazine-3-carboxylate
SMILESCOC(=O)C1=CC(c2nccs2)=NS(=O)(=O)N1CCOCc1ccccc1
InChIInChI=1S/C17H17N3O5S2/c1-24-17(21)15-11-14(16-18-7-10-26-16)19-27(22,23)20(15)8-9-25-12-13-5-3-2-4-6-13/h2-7,10-11H,8-9,12H2,1H3
InChIKeyCCVJCMOMZFKWLH-UHFFFAOYSA-N
MW407.47 g/mol
LogP1.77
Rot. Bonds7

About methyl 1,1-dioxo-2-(2-phenylmethoxyethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazine-3-carboxylate

methyl 1,1-dioxo-2-(2-phenylmethoxyethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazine-3-carboxylate (PubChem CID 135317540) has the molecular formula C17H17N3O5S2 and a molecular weight of 407.47 g/mol. Its IUPAC name is methyl 1,1-dioxo-2-(2-phenylmethoxyethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1,1-dioxo-2-(2-phenylmethoxyethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazine-3-carboxylate
PubChem CID135317540
Molecular FormulaC17H17N3O5S2
Molecular Weight407.47 g/mol
Exact Mass407.06
IUPAC Namemethyl 1,1-dioxo-2-(2-phenylmethoxyethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazine-3-carboxylate
SMILESCOC(=O)C1=CC(c2nccs2)=NS(=O)(=O)N1CCOCc1ccccc1
InChIInChI=1S/C17H17N3O5S2/c1-24-17(21)15-11-14(16-18-7-10-26-16)19-27(22,23)20(15)8-9-25-12-13-5-3-2-4-6-13/h2-7,10-11H,8-9,12H2,1H3
InChIKeyCCVJCMOMZFKWLH-UHFFFAOYSA-N
XLogP1.77
TPSA98.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 1,1-dioxo-2-(2-phenylmethoxyethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazine-3-carboxylate with MolForge

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-(2-methylsulfonylethyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazine-3-carboxamide
CID 135318169
3-methoxycarbonyl-2-(1,3-thiazol-2-yl)benzoic acid
CID 174307635
2-(2-phenylmethoxyethyl)-1,3-thiazole
CID 131048926
methyl 7-(dibenzylamino)-6-(1,3-thiazol-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 175890384
4-[2-(phenylmethoxymethyl)-4-(1,3-thiazol-2-yl)imidazol-1-yl]butyl 2,2-dimethylpropanoate
CID 71521599
1-methyl-4-(2-phenylmethoxyethyl)piperazine
CID 13309119
methyl 2-[[2-methyl-6-[4-(2-phenylmethoxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate
CID 89258369
N-[5-(2-phenylmethoxyethyl)-2-pyridinyl]-6-(1,3-thiazol-2-yl)pyridin-2-amine;dihydrochloride
CID 140526366
2-(2-phenylmethoxyethyl)pyrazole-3-carboxylic acid
CID 137425411
methyl 5-(2-phenylmethoxyethyl)-1H-pyrazole-3-carboxylate
CID 137425461
4-methyl-N-(2-phenylmethoxyethyl)piperazine-1-carboxamide
CID 122567532
2-(1,3-thiazol-2-yl)benzoic acid
CID 19979384

Frequently Asked Questions

What is the IUPAC name of methyl 1,1-dioxo-2-(2-phenylmethoxyethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazine-3-carboxylate?
The IUPAC name of methyl 1,1-dioxo-2-(2-phenylmethoxyethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazine-3-carboxylate (CID 135317540) is methyl 1,1-dioxo-2-(2-phenylmethoxyethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazine-3-carboxylate.
What is the SMILES notation for methyl 1,1-dioxo-2-(2-phenylmethoxyethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazine-3-carboxylate?
The canonical SMILES for methyl 1,1-dioxo-2-(2-phenylmethoxyethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazine-3-carboxylate is COC(=O)C1=CC(c2nccs2)=NS(=O)(=O)N1CCOCc1ccccc1.
What is the InChIKey of methyl 1,1-dioxo-2-(2-phenylmethoxyethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazine-3-carboxylate?
The InChIKey is CCVJCMOMZFKWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5S2/c1-24-17(21)15-11-14(16-18-7-10-26-16)19-27(22,23)20(15)8-9-25-12-13-5-3-2-4-6-13/h2-7,10-11H,8-9,12H2,1H3.
What are the key properties of methyl 1,1-dioxo-2-(2-phenylmethoxyethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazine-3-carboxylate?
methyl 1,1-dioxo-2-(2-phenylmethoxyethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazine-3-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 1.77, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,1-dioxo-2-(2-phenylmethoxyethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazine-3-carboxylate is sourced from PubChem (CID 135317540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).