methyl 3-(diethylamino)-5-(1,1-dioxothiazinan-2-yl)-4-methylbenzoate

C17H26N2O4S — CID 69358069

IUPACmethyl 3-(diethylamino)-5-(1,1-dioxothiazinan-2-yl)-4-methylbenzoate
SMILESCCN(CC)c1cc(C(=O)OC)cc(N2CCCCS2(=O)=O)c1C
InChIInChI=1S/C17H26N2O4S/c1-5-18(6-2)15-11-14(17(20)23-4)12-16(13(15)3)19-9-7-8-10-24(19,21)22/h11-12H,5-10H2,1-4H3
InChIKeyLMFHDZVSQQPDFH-UHFFFAOYSA-N
MW354.47 g/mol
LogP2.56
Rot. Bonds5

About methyl 3-(diethylamino)-5-(1,1-dioxothiazinan-2-yl)-4-methylbenzoate

methyl 3-(diethylamino)-5-(1,1-dioxothiazinan-2-yl)-4-methylbenzoate (PubChem CID 69358069) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is methyl 3-(diethylamino)-5-(1,1-dioxothiazinan-2-yl)-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-(diethylamino)-5-(1,1-dioxothiazinan-2-yl)-4-methylbenzoate
PubChem CID69358069
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Namemethyl 3-(diethylamino)-5-(1,1-dioxothiazinan-2-yl)-4-methylbenzoate
SMILESCCN(CC)c1cc(C(=O)OC)cc(N2CCCCS2(=O)=O)c1C
InChIInChI=1S/C17H26N2O4S/c1-5-18(6-2)15-11-14(17(20)23-4)12-16(13(15)3)19-9-7-8-10-24(19,21)22/h11-12H,5-10H2,1-4H3
InChIKeyLMFHDZVSQQPDFH-UHFFFAOYSA-N
XLogP2.56
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-amino-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylbenzoate
CID 69357714
methyl 1-acetyl-4-(1,1-dioxothiazinan-2-yl)-2,3-dihydroindole-6-carboxylate
CID 69358968
methyl 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-2-methoxybenzoate
CID 69357544
methyl 3-cyclopent-3-en-1-yl-5-(1,1-dioxothiazinan-2-yl)benzoate
CID 69358817
4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-methoxybenzamide
CID 110618019
3-(1,1-dioxothiazinan-2-yl)-4-methoxy-5-prop-1-enylbenzoic acid
CID 69360819
4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoic acid
CID 16642520
methyl 3-cyclopent-2-en-1-yl-5-(1,1-dioxothiazinan-2-yl)benzoate
CID 69357814
methyl 3-(1,1-dihydroxythiazinan-2-yl)-4-methoxy-5-[(E)-prop-1-enyl]benzoate
CID 69356670
4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-propylbenzamide
CID 7686148
[3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]-piperidin-1-ylmethanone
CID 7686257
4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-ethyl-N-phenylbenzamide
CID 110295565

Frequently Asked Questions

What is the IUPAC name of methyl 3-(diethylamino)-5-(1,1-dioxothiazinan-2-yl)-4-methylbenzoate?
The IUPAC name of methyl 3-(diethylamino)-5-(1,1-dioxothiazinan-2-yl)-4-methylbenzoate (CID 69358069) is methyl 3-(diethylamino)-5-(1,1-dioxothiazinan-2-yl)-4-methylbenzoate.
What is the SMILES notation for methyl 3-(diethylamino)-5-(1,1-dioxothiazinan-2-yl)-4-methylbenzoate?
The canonical SMILES for methyl 3-(diethylamino)-5-(1,1-dioxothiazinan-2-yl)-4-methylbenzoate is CCN(CC)c1cc(C(=O)OC)cc(N2CCCCS2(=O)=O)c1C.
What is the InChIKey of methyl 3-(diethylamino)-5-(1,1-dioxothiazinan-2-yl)-4-methylbenzoate?
The InChIKey is LMFHDZVSQQPDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-5-18(6-2)15-11-14(17(20)23-4)12-16(13(15)3)19-9-7-8-10-24(19,21)22/h11-12H,5-10H2,1-4H3.
What are the key properties of methyl 3-(diethylamino)-5-(1,1-dioxothiazinan-2-yl)-4-methylbenzoate?
methyl 3-(diethylamino)-5-(1,1-dioxothiazinan-2-yl)-4-methylbenzoate has a molecular weight of 354.47 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(diethylamino)-5-(1,1-dioxothiazinan-2-yl)-4-methylbenzoate is sourced from PubChem (CID 69358069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).