3-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]phenyl]prop-2-enoic acid

C15H19NO4S — CID 76909708

IUPAC3-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(OCCN2CCS(=O)CC2)cc1
InChIInChI=1S/C15H19NO4S/c17-15(18)6-3-13-1-4-14(5-2-13)20-10-7-16-8-11-21(19)12-9-16/h1-6H,7-12H2,(H,17,18)
InChIKeyFDBYQCNILUCNCD-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.23
Rot. Bonds6

About 3-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]phenyl]prop-2-enoic acid

3-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 76909708) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 3-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]phenyl]prop-2-enoic acid
PubChem CID76909708
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name3-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(OCCN2CCS(=O)CC2)cc1
InChIInChI=1S/C15H19NO4S/c17-15(18)6-3-13-1-4-14(5-2-13)20-10-7-16-8-11-21(19)12-9-16/h1-6H,7-12H2,(H,17,18)
InChIKeyFDBYQCNILUCNCD-UHFFFAOYSA-N
XLogP1.23
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid
CID 18363070
3-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 78971549
(E)-3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]prop-2-enoic acid
CID 23150322
(E)-3-[4-[2-(3-methoxypyrrolidin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 103537604
3-[4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 76944821
1,7-bis[4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 123906714
(Z)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide
CID 170877328
methyl (E)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoate
CID 89092566
2-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]phenyl]acetonitrile
CID 60584902
3-[4-(8-hydroxyoctoxy)phenyl]prop-2-enoic acid
CID 70144087
3-[4-(6-chlorohexoxy)phenyl]prop-2-enoic acid
CID 68524192
(E)-3-[4-(3,3,3-triphenylpropoxy)phenyl]prop-2-enoic acid
CID 67569703

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]phenyl]prop-2-enoic acid (CID 76909708) is 3-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(OCCN2CCS(=O)CC2)cc1.
What is the InChIKey of 3-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is FDBYQCNILUCNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c17-15(18)6-3-13-1-4-14(5-2-13)20-10-7-16-8-11-21(19)12-9-16/h1-6H,7-12H2,(H,17,18).
What are the key properties of 3-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]phenyl]prop-2-enoic acid?
3-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 309.39 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76909708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).