ethyl (E)-2-cyano-3-(10-methylphenothiazin-3-yl)prop-2-enoate

C19H16N2O2S — CID 2335322

IUPACethyl (E)-2-cyano-3-(10-methylphenothiazin-3-yl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc2c(c1)Sc1ccccc1N2C
InChIInChI=1S/C19H16N2O2S/c1-3-23-19(22)14(12-20)10-13-8-9-16-18(11-13)24-17-7-5-4-6-15(17)21(16)2/h4-11H,3H2,1-2H3/b14-10+
InChIKeyLVYWDXZGCWKHAT-GXDHUFHOSA-N
MW336.42 g/mol
LogP4.39
Rot. Bonds3

About ethyl (E)-2-cyano-3-(10-methylphenothiazin-3-yl)prop-2-enoate

ethyl (E)-2-cyano-3-(10-methylphenothiazin-3-yl)prop-2-enoate (PubChem CID 2335322) has the molecular formula C19H16N2O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-(10-methylphenothiazin-3-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-(10-methylphenothiazin-3-yl)prop-2-enoate
PubChem CID2335322
Molecular FormulaC19H16N2O2S
Molecular Weight336.42 g/mol
Exact Mass336.09
IUPAC Nameethyl (E)-2-cyano-3-(10-methylphenothiazin-3-yl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc2c(c1)Sc1ccccc1N2C
InChIInChI=1S/C19H16N2O2S/c1-3-23-19(22)14(12-20)10-13-8-9-16-18(11-13)24-17-7-5-4-6-15(17)21(16)2/h4-11H,3H2,1-2H3/b14-10+
InChIKeyLVYWDXZGCWKHAT-GXDHUFHOSA-N
XLogP4.39
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-(10-methylphenothiazin-3-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-(10-methylphenothiazin-3-yl)prop-2-enoate (CID 2335322) is ethyl (E)-2-cyano-3-(10-methylphenothiazin-3-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-(10-methylphenothiazin-3-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-(10-methylphenothiazin-3-yl)prop-2-enoate is CCOC(=O)/C(C#N)=C/c1ccc2c(c1)Sc1ccccc1N2C.
What is the InChIKey of ethyl (E)-2-cyano-3-(10-methylphenothiazin-3-yl)prop-2-enoate?
The InChIKey is LVYWDXZGCWKHAT-GXDHUFHOSA-N. The full InChI is InChI=1S/C19H16N2O2S/c1-3-23-19(22)14(12-20)10-13-8-9-16-18(11-13)24-17-7-5-4-6-15(17)21(16)2/h4-11H,3H2,1-2H3/b14-10+.
What are the key properties of ethyl (E)-2-cyano-3-(10-methylphenothiazin-3-yl)prop-2-enoate?
ethyl (E)-2-cyano-3-(10-methylphenothiazin-3-yl)prop-2-enoate has a molecular weight of 336.42 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-(10-methylphenothiazin-3-yl)prop-2-enoate is sourced from PubChem (CID 2335322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).