5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-6-methoxy-1,3-benzoxathiol-2-one

C19H17NO4S — CID 16724847

IUPAC5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-6-methoxy-1,3-benzoxathiol-2-one
SMILESCOc1cc2oc(=O)sc2cc1C(=O)/C=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C19H17NO4S/c1-20(2)13-7-4-12(5-8-13)6-9-15(21)14-10-18-17(11-16(14)23-3)24-19(22)25-18/h4-11H,1-3H3/b9-6+
InChIKeyMZCUBRZNJDOPDB-RMKNXTFCSA-N
MW355.42 g/mol
LogP3.83
Rot. Bonds5

About 5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-6-methoxy-1,3-benzoxathiol-2-one

5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-6-methoxy-1,3-benzoxathiol-2-one (PubChem CID 16724847) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is 5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-6-methoxy-1,3-benzoxathiol-2-one.

Molecular Properties

Compound Name5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-6-methoxy-1,3-benzoxathiol-2-one
PubChem CID16724847
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Name5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-6-methoxy-1,3-benzoxathiol-2-one
SMILESCOc1cc2oc(=O)sc2cc1C(=O)/C=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C19H17NO4S/c1-20(2)13-7-4-12(5-8-13)6-9-15(21)14-10-18-17(11-16(14)23-3)24-19(22)25-18/h4-11H,1-3H3/b9-6+
InChIKeyMZCUBRZNJDOPDB-RMKNXTFCSA-N
XLogP3.83
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-5-methoxy-1,3-benzoxathiol-2-one
CID 16724714
(E)-3-[4-(dimethylamino)phenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 8727391
(E)-3-[4-(diethylamino)phenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 7594013
1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 25201046
(E)-1-[5-(diethylaminomethyl)-2-hydroxy-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 175987777
3-[4-(dimethylamino)phenyl]-2-methyl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one;3-[4-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 161398209
(E)-3-[4-(dimethylamino)phenyl]-1-(6-methyl-1-benzofuran-2-yl)prop-2-en-1-one
CID 11243667
(E)-1-(5-methoxy-1,3-benzoxathiol-6-yl)-3-phenylprop-2-en-1-one
CID 50903027
5-[3-(4-chlorophenyl)prop-2-enoyl]-2,4-dimethoxybenzoic acid
CID 54361582
(E)-1-(4-hydroxy-2-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 143338501
3-(4-bromophenyl)-1-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)prop-2-en-1-one
CID 66871760
(E)-1-(2,4-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 7946128

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-6-methoxy-1,3-benzoxathiol-2-one?
The IUPAC name of 5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-6-methoxy-1,3-benzoxathiol-2-one (CID 16724847) is 5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-6-methoxy-1,3-benzoxathiol-2-one.
What is the SMILES notation for 5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-6-methoxy-1,3-benzoxathiol-2-one?
The canonical SMILES for 5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-6-methoxy-1,3-benzoxathiol-2-one is COc1cc2oc(=O)sc2cc1C(=O)/C=C/c1ccc(N(C)C)cc1.
What is the InChIKey of 5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-6-methoxy-1,3-benzoxathiol-2-one?
The InChIKey is MZCUBRZNJDOPDB-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H17NO4S/c1-20(2)13-7-4-12(5-8-13)6-9-15(21)14-10-18-17(11-16(14)23-3)24-19(22)25-18/h4-11H,1-3H3/b9-6+.
What are the key properties of 5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-6-methoxy-1,3-benzoxathiol-2-one?
5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-6-methoxy-1,3-benzoxathiol-2-one has a molecular weight of 355.42 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-6-methoxy-1,3-benzoxathiol-2-one is sourced from PubChem (CID 16724847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).