ethyl 3-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]prop-2-enoate

C16H20N2O2S — CID 76629815

IUPACethyl 3-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cccc(C2(C)CCSC(N)=N2)c1
InChIInChI=1S/C16H20N2O2S/c1-3-20-14(19)8-7-12-5-4-6-13(11-12)16(2)9-10-21-15(17)18-16/h4-8,11H,3,9-10H2,1-2H3,(H2,17,18)
InChIKeyMBZUHMJQLTXYDS-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.93
Rot. Bonds4

About ethyl 3-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]prop-2-enoate

ethyl 3-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]prop-2-enoate (PubChem CID 76629815) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is ethyl 3-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]prop-2-enoate
PubChem CID76629815
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Nameethyl 3-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cccc(C2(C)CCSC(N)=N2)c1
InChIInChI=1S/C16H20N2O2S/c1-3-20-14(19)8-7-12-5-4-6-13(11-12)16(2)9-10-21-15(17)18-16/h4-8,11H,3,9-10H2,1-2H3,(H2,17,18)
InChIKeyMBZUHMJQLTXYDS-UHFFFAOYSA-N
XLogP2.93
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[3-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]prop-2-enoate
CID 70183425
ethyl (E)-3-(3-formylphenyl)prop-2-enoate
CID 11310219
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115
ethyl (Z)-3-(3-bromophenyl)prop-2-enoate
CID 124561754
3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 10489084
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
ethyl 3-[3-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate
CID 70183813
ethyl 3-[3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate
CID 70183802
ethyl (E)-3-[3-(difluoromethyl)phenyl]prop-2-enoate
CID 58767963
2-ethoxyethyl (E)-3-(3-methylphenyl)prop-2-enoate
CID 78832150
methyl 3-(3-ethoxy-3-oxoprop-1-enyl)benzoate
CID 54092134
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]prop-2-enoate (CID 76629815) is ethyl 3-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]prop-2-enoate is CCOC(=O)C=Cc1cccc(C2(C)CCSC(N)=N2)c1.
What is the InChIKey of ethyl 3-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]prop-2-enoate?
The InChIKey is MBZUHMJQLTXYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-3-20-14(19)8-7-12-5-4-6-13(11-12)16(2)9-10-21-15(17)18-16/h4-8,11H,3,9-10H2,1-2H3,(H2,17,18).
What are the key properties of ethyl 3-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]prop-2-enoate?
ethyl 3-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]prop-2-enoate has a molecular weight of 304.42 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 76629815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).