methyl 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-2-methoxybenzoate

C15H22N2O5S — CID 69357544

IUPACmethyl 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-2-methoxybenzoate
SMILESCCNc1cc(C(=O)OC)c(OC)c(N2CCCCS2(=O)=O)c1
InChIInChI=1S/C15H22N2O5S/c1-4-16-11-9-12(15(18)22-3)14(21-2)13(10-11)17-7-5-6-8-23(17,19)20/h9-10,16H,4-8H2,1-3H3
InChIKeyYASHCINYVLLTFS-UHFFFAOYSA-N
MW342.42 g/mol
LogP1.84
Rot. Bonds5

About methyl 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-2-methoxybenzoate

methyl 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-2-methoxybenzoate (PubChem CID 69357544) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is methyl 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-2-methoxybenzoate
PubChem CID69357544
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Namemethyl 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-2-methoxybenzoate
SMILESCCNc1cc(C(=O)OC)c(OC)c(N2CCCCS2(=O)=O)c1
InChIInChI=1S/C15H22N2O5S/c1-4-16-11-9-12(15(18)22-3)14(21-2)13(10-11)17-7-5-6-8-23(17,19)20/h9-10,16H,4-8H2,1-3H3
InChIKeyYASHCINYVLLTFS-UHFFFAOYSA-N
XLogP1.84
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(diethylamino)-5-(1,1-dioxothiazinan-2-yl)-4-methylbenzoate
CID 69358069
methyl 5-cyclopentyl-3-(1,1-dioxothiazinan-2-yl)-2-fluorobenzoate
CID 69357771
3-(1,1-dioxothiazinan-2-yl)-4-methoxy-5-prop-1-enylbenzoic acid
CID 69360819
methyl 1-acetyl-4-(1,1-dioxothiazinan-2-yl)-2,3-dihydroindole-6-carboxylate
CID 69358968
N-cycloheptyl-N'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]oxamide
CID 45492358
2-cyclopentyl-N-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]propanamide
CID 110353572
N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxyphenyl]benzenesulfonamide
CID 112505930
N'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]oxamide
CID 51973291
N-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]-2-fluorobenzamide
CID 112505411
N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxyphenyl]-2-fluorobenzamide
CID 112505896
methyl 3-amino-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylbenzoate
CID 69357714
N-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-N'-[(2R)-1-hydroxy-3-phenylpropan-2-yl]oxamide
CID 124652070

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-2-methoxybenzoate?
The IUPAC name of methyl 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-2-methoxybenzoate (CID 69357544) is methyl 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-2-methoxybenzoate.
What is the SMILES notation for methyl 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-2-methoxybenzoate?
The canonical SMILES for methyl 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-2-methoxybenzoate is CCNc1cc(C(=O)OC)c(OC)c(N2CCCCS2(=O)=O)c1.
What is the InChIKey of methyl 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-2-methoxybenzoate?
The InChIKey is YASHCINYVLLTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-4-16-11-9-12(15(18)22-3)14(21-2)13(10-11)17-7-5-6-8-23(17,19)20/h9-10,16H,4-8H2,1-3H3.
What are the key properties of methyl 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-2-methoxybenzoate?
methyl 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-2-methoxybenzoate has a molecular weight of 342.42 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-2-methoxybenzoate is sourced from PubChem (CID 69357544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).