ethyl 4-[(4-oxo-3-prop-2-enyl-2-prop-2-enylimino-1,3-thiazine-6-carbonyl)amino]benzoate

C20H21N3O4S — CID 4656655

IUPACethyl 4-[(4-oxo-3-prop-2-enyl-2-prop-2-enylimino-1,3-thiazine-6-carbonyl)amino]benzoate
SMILESC=CC/N=c1\sc(C(=O)Nc2ccc(C(=O)OCC)cc2)cc(=O)n1CC=C
InChIInChI=1S/C20H21N3O4S/c1-4-11-21-20-23(12-5-2)17(24)13-16(28-20)18(25)22-15-9-7-14(8-10-15)19(26)27-6-3/h4-5,7-10,13H,1-2,6,11-12H2,3H3,(H,22,25)/b21-20-
InChIKeyQNZRGWJPPCDFNO-MRCUWXFGSA-N
MW399.47 g/mol
LogP2.61
Rot. Bonds8

About ethyl 4-[(4-oxo-3-prop-2-enyl-2-prop-2-enylimino-1,3-thiazine-6-carbonyl)amino]benzoate

ethyl 4-[(4-oxo-3-prop-2-enyl-2-prop-2-enylimino-1,3-thiazine-6-carbonyl)amino]benzoate (PubChem CID 4656655) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is ethyl 4-[(4-oxo-3-prop-2-enyl-2-prop-2-enylimino-1,3-thiazine-6-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-oxo-3-prop-2-enyl-2-prop-2-enylimino-1,3-thiazine-6-carbonyl)amino]benzoate
PubChem CID4656655
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Nameethyl 4-[(4-oxo-3-prop-2-enyl-2-prop-2-enylimino-1,3-thiazine-6-carbonyl)amino]benzoate
SMILESC=CC/N=c1\sc(C(=O)Nc2ccc(C(=O)OCC)cc2)cc(=O)n1CC=C
InChIInChI=1S/C20H21N3O4S/c1-4-11-21-20-23(12-5-2)17(24)13-16(28-20)18(25)22-15-9-7-14(8-10-15)19(26)27-6-3/h4-5,7-10,13H,1-2,6,11-12H2,3H3,(H,22,25)/b21-20-
InChIKeyQNZRGWJPPCDFNO-MRCUWXFGSA-N
XLogP2.61
TPSA89.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-oxo-3-prop-2-enyl-2-prop-2-enylimino-1,3-thiazine-6-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-[(4-oxo-3-prop-2-enyl-2-prop-2-enylimino-1,3-thiazine-6-carbonyl)amino]benzoate (CID 4656655) is ethyl 4-[(4-oxo-3-prop-2-enyl-2-prop-2-enylimino-1,3-thiazine-6-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(4-oxo-3-prop-2-enyl-2-prop-2-enylimino-1,3-thiazine-6-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(4-oxo-3-prop-2-enyl-2-prop-2-enylimino-1,3-thiazine-6-carbonyl)amino]benzoate is C=CC/N=c1\sc(C(=O)Nc2ccc(C(=O)OCC)cc2)cc(=O)n1CC=C.
What is the InChIKey of ethyl 4-[(4-oxo-3-prop-2-enyl-2-prop-2-enylimino-1,3-thiazine-6-carbonyl)amino]benzoate?
The InChIKey is QNZRGWJPPCDFNO-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-4-11-21-20-23(12-5-2)17(24)13-16(28-20)18(25)22-15-9-7-14(8-10-15)19(26)27-6-3/h4-5,7-10,13H,1-2,6,11-12H2,3H3,(H,22,25)/b21-20-.
What are the key properties of ethyl 4-[(4-oxo-3-prop-2-enyl-2-prop-2-enylimino-1,3-thiazine-6-carbonyl)amino]benzoate?
ethyl 4-[(4-oxo-3-prop-2-enyl-2-prop-2-enylimino-1,3-thiazine-6-carbonyl)amino]benzoate has a molecular weight of 399.47 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-oxo-3-prop-2-enyl-2-prop-2-enylimino-1,3-thiazine-6-carbonyl)amino]benzoate is sourced from PubChem (CID 4656655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).