(E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one

C21H20N2O4S — CID 8685800

IUPAC(E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(NC3=NCCCS3)cc2)cc2c1OCO2
InChIInChI=1S/C21H20N2O4S/c1-25-18-11-14(12-19-20(18)27-13-26-19)3-8-17(24)15-4-6-16(7-5-15)23-21-22-9-2-10-28-21/h3-8,11-12H,2,9-10,13H2,1H3,(H,22,23)/b8-3+
InChIKeyNJLXNZPZJIWBQL-FPYGCLRLSA-N
MW396.47 g/mol
LogP4.22
Rot. Bonds5

About (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one

(E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one (PubChem CID 8685800) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
PubChem CID8685800
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name(E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(NC3=NCCCS3)cc2)cc2c1OCO2
InChIInChI=1S/C21H20N2O4S/c1-25-18-11-14(12-19-20(18)27-13-26-19)3-8-17(24)15-4-6-16(7-5-15)23-21-22-9-2-10-28-21/h3-8,11-12H,2,9-10,13H2,1H3,(H,22,23)/b8-3+
InChIKeyNJLXNZPZJIWBQL-FPYGCLRLSA-N
XLogP4.22
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(4-methoxy-3-propoxyphenyl)prop-2-en-1-one
CID 8685780
1-(4-fluorophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 71835331
(E)-1-(4-iodophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 9448452
(E)-1-[4-(dimethylamino)phenyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 8685229
(E)-1-(3,4-dimethylphenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 8858255
3-(4-tert-butylphenyl)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]prop-2-en-1-one
CID 3645010
(E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(2,4-dimethylphenyl)prop-2-en-1-one
CID 8685723
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 8856897
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylphenyl)prop-2-en-1-one
CID 9448365
(E)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-oxobut-3-enoic acid
CID 103200055
(E)-1-(7-methoxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 166436406
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 10880337

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one (CID 8685800) is (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one is COc1cc(/C=C/C(=O)c2ccc(NC3=NCCCS3)cc2)cc2c1OCO2.
What is the InChIKey of (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one?
The InChIKey is NJLXNZPZJIWBQL-FPYGCLRLSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-25-18-11-14(12-19-20(18)27-13-26-19)3-8-17(24)15-4-6-16(7-5-15)23-21-22-9-2-10-28-21/h3-8,11-12H,2,9-10,13H2,1H3,(H,22,23)/b8-3+.
What are the key properties of (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one?
(E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one has a molecular weight of 396.47 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 8685800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).