ethyl 6-[(3-iodophenyl)methyl]-3-methyl-1,1-dioxo-2-propyl-3H-1,2,6-thiadiazine-4-carboxylate

C17H23IN2O4S — CID 42627969

IUPACethyl 6-[(3-iodophenyl)methyl]-3-methyl-1,1-dioxo-2-propyl-3H-1,2,6-thiadiazine-4-carboxylate
SMILESCCCN1C(C)C(C(=O)OCC)=CN(Cc2cccc(I)c2)S1(=O)=O
InChIInChI=1S/C17H23IN2O4S/c1-4-9-20-13(3)16(17(21)24-5-2)12-19(25(20,22)23)11-14-7-6-8-15(18)10-14/h6-8,10,12-13H,4-5,9,11H2,1-3H3
InChIKeyWEKAEOILQIINQR-UHFFFAOYSA-N
MW478.35 g/mol
LogP2.90
Rot. Bonds6

About ethyl 6-[(3-iodophenyl)methyl]-3-methyl-1,1-dioxo-2-propyl-3H-1,2,6-thiadiazine-4-carboxylate

ethyl 6-[(3-iodophenyl)methyl]-3-methyl-1,1-dioxo-2-propyl-3H-1,2,6-thiadiazine-4-carboxylate (PubChem CID 42627969) has the molecular formula C17H23IN2O4S and a molecular weight of 478.35 g/mol. Its IUPAC name is ethyl 6-[(3-iodophenyl)methyl]-3-methyl-1,1-dioxo-2-propyl-3H-1,2,6-thiadiazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(3-iodophenyl)methyl]-3-methyl-1,1-dioxo-2-propyl-3H-1,2,6-thiadiazine-4-carboxylate
PubChem CID42627969
Molecular FormulaC17H23IN2O4S
Molecular Weight478.35 g/mol
Exact Mass478.04
IUPAC Nameethyl 6-[(3-iodophenyl)methyl]-3-methyl-1,1-dioxo-2-propyl-3H-1,2,6-thiadiazine-4-carboxylate
SMILESCCCN1C(C)C(C(=O)OCC)=CN(Cc2cccc(I)c2)S1(=O)=O
InChIInChI=1S/C17H23IN2O4S/c1-4-9-20-13(3)16(17(21)24-5-2)12-19(25(20,22)23)11-14-7-6-8-15(18)10-14/h6-8,10,12-13H,4-5,9,11H2,1-3H3
InChIKeyWEKAEOILQIINQR-UHFFFAOYSA-N
XLogP2.90
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.35
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(3-iodophenyl)methyl]-3-methyl-1,1-dioxo-2-propyl-3H-1,2,6-thiadiazine-4-carboxylate?
The IUPAC name of ethyl 6-[(3-iodophenyl)methyl]-3-methyl-1,1-dioxo-2-propyl-3H-1,2,6-thiadiazine-4-carboxylate (CID 42627969) is ethyl 6-[(3-iodophenyl)methyl]-3-methyl-1,1-dioxo-2-propyl-3H-1,2,6-thiadiazine-4-carboxylate.
What is the SMILES notation for ethyl 6-[(3-iodophenyl)methyl]-3-methyl-1,1-dioxo-2-propyl-3H-1,2,6-thiadiazine-4-carboxylate?
The canonical SMILES for ethyl 6-[(3-iodophenyl)methyl]-3-methyl-1,1-dioxo-2-propyl-3H-1,2,6-thiadiazine-4-carboxylate is CCCN1C(C)C(C(=O)OCC)=CN(Cc2cccc(I)c2)S1(=O)=O.
What is the InChIKey of ethyl 6-[(3-iodophenyl)methyl]-3-methyl-1,1-dioxo-2-propyl-3H-1,2,6-thiadiazine-4-carboxylate?
The InChIKey is WEKAEOILQIINQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23IN2O4S/c1-4-9-20-13(3)16(17(21)24-5-2)12-19(25(20,22)23)11-14-7-6-8-15(18)10-14/h6-8,10,12-13H,4-5,9,11H2,1-3H3.
What are the key properties of ethyl 6-[(3-iodophenyl)methyl]-3-methyl-1,1-dioxo-2-propyl-3H-1,2,6-thiadiazine-4-carboxylate?
ethyl 6-[(3-iodophenyl)methyl]-3-methyl-1,1-dioxo-2-propyl-3H-1,2,6-thiadiazine-4-carboxylate has a molecular weight of 478.35 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(3-iodophenyl)methyl]-3-methyl-1,1-dioxo-2-propyl-3H-1,2,6-thiadiazine-4-carboxylate is sourced from PubChem (CID 42627969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).