ethyl (2Z)-5-methyl-2-(2-oxo-2-phenylmethoxyethylidene)-3,6-dihydro-1,3-thiazine-4-carboxylate

C17H19NO4S — CID 101211774

IUPACethyl (2Z)-5-methyl-2-(2-oxo-2-phenylmethoxyethylidene)-3,6-dihydro-1,3-thiazine-4-carboxylate
SMILESCCOC(=O)C1=C(C)CS/C(=C\C(=O)OCc2ccccc2)N1
InChIInChI=1S/C17H19NO4S/c1-3-21-17(20)16-12(2)11-23-14(18-16)9-15(19)22-10-13-7-5-4-6-8-13/h4-9,18H,3,10-11H2,1-2H3/b14-9-
InChIKeyHHGRCQXTAKDFDS-ZROIWOOFSA-N
MW333.41 g/mol
LogP2.74
Rot. Bonds5

About ethyl (2Z)-5-methyl-2-(2-oxo-2-phenylmethoxyethylidene)-3,6-dihydro-1,3-thiazine-4-carboxylate

ethyl (2Z)-5-methyl-2-(2-oxo-2-phenylmethoxyethylidene)-3,6-dihydro-1,3-thiazine-4-carboxylate (PubChem CID 101211774) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is ethyl (2Z)-5-methyl-2-(2-oxo-2-phenylmethoxyethylidene)-3,6-dihydro-1,3-thiazine-4-carboxylate.

Molecular Properties

Compound Nameethyl (2Z)-5-methyl-2-(2-oxo-2-phenylmethoxyethylidene)-3,6-dihydro-1,3-thiazine-4-carboxylate
PubChem CID101211774
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Nameethyl (2Z)-5-methyl-2-(2-oxo-2-phenylmethoxyethylidene)-3,6-dihydro-1,3-thiazine-4-carboxylate
SMILESCCOC(=O)C1=C(C)CS/C(=C\C(=O)OCc2ccccc2)N1
InChIInChI=1S/C17H19NO4S/c1-3-21-17(20)16-12(2)11-23-14(18-16)9-15(19)22-10-13-7-5-4-6-8-13/h4-9,18H,3,10-11H2,1-2H3/b14-9-
InChIKeyHHGRCQXTAKDFDS-ZROIWOOFSA-N
XLogP2.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-5-methyl-2-(2-oxo-2-phenylmethoxyethylidene)-3,6-dihydro-1,3-thiazine-4-carboxylate?
The IUPAC name of ethyl (2Z)-5-methyl-2-(2-oxo-2-phenylmethoxyethylidene)-3,6-dihydro-1,3-thiazine-4-carboxylate (CID 101211774) is ethyl (2Z)-5-methyl-2-(2-oxo-2-phenylmethoxyethylidene)-3,6-dihydro-1,3-thiazine-4-carboxylate.
What is the SMILES notation for ethyl (2Z)-5-methyl-2-(2-oxo-2-phenylmethoxyethylidene)-3,6-dihydro-1,3-thiazine-4-carboxylate?
The canonical SMILES for ethyl (2Z)-5-methyl-2-(2-oxo-2-phenylmethoxyethylidene)-3,6-dihydro-1,3-thiazine-4-carboxylate is CCOC(=O)C1=C(C)CS/C(=C\C(=O)OCc2ccccc2)N1.
What is the InChIKey of ethyl (2Z)-5-methyl-2-(2-oxo-2-phenylmethoxyethylidene)-3,6-dihydro-1,3-thiazine-4-carboxylate?
The InChIKey is HHGRCQXTAKDFDS-ZROIWOOFSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-3-21-17(20)16-12(2)11-23-14(18-16)9-15(19)22-10-13-7-5-4-6-8-13/h4-9,18H,3,10-11H2,1-2H3/b14-9-.
What are the key properties of ethyl (2Z)-5-methyl-2-(2-oxo-2-phenylmethoxyethylidene)-3,6-dihydro-1,3-thiazine-4-carboxylate?
ethyl (2Z)-5-methyl-2-(2-oxo-2-phenylmethoxyethylidene)-3,6-dihydro-1,3-thiazine-4-carboxylate has a molecular weight of 333.41 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-5-methyl-2-(2-oxo-2-phenylmethoxyethylidene)-3,6-dihydro-1,3-thiazine-4-carboxylate is sourced from PubChem (CID 101211774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).