(E)-4-(2,4-dioxo-1,3-thiazinan-3-yl)-2-methylbut-2-enoic acid

C9H11NO4S — CID 131418976

IUPAC(E)-4-(2,4-dioxo-1,3-thiazinan-3-yl)-2-methylbut-2-enoic acid
SMILESC/C(=C\CN1C(=O)CCSC1=O)C(=O)O
InChIInChI=1S/C9H11NO4S/c1-6(8(12)13)2-4-10-7(11)3-5-15-9(10)14/h2H,3-5H2,1H3,(H,12,13)/b6-2+
InChIKeyKHATXWKLYNWBQH-QHHAFSJGSA-N
MW229.26 g/mol
LogP1.10
Rot. Bonds3

About (E)-4-(2,4-dioxo-1,3-thiazinan-3-yl)-2-methylbut-2-enoic acid

(E)-4-(2,4-dioxo-1,3-thiazinan-3-yl)-2-methylbut-2-enoic acid (PubChem CID 131418976) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is (E)-4-(2,4-dioxo-1,3-thiazinan-3-yl)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2,4-dioxo-1,3-thiazinan-3-yl)-2-methylbut-2-enoic acid
PubChem CID131418976
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Name(E)-4-(2,4-dioxo-1,3-thiazinan-3-yl)-2-methylbut-2-enoic acid
SMILESC/C(=C\CN1C(=O)CCSC1=O)C(=O)O
InChIInChI=1S/C9H11NO4S/c1-6(8(12)13)2-4-10-7(11)3-5-15-9(10)14/h2H,3-5H2,1H3,(H,12,13)/b6-2+
InChIKeyKHATXWKLYNWBQH-QHHAFSJGSA-N
XLogP1.10
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbut-2-enoic acid
CID 77076179
4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbut-2-enoic acid
CID 79180990
3-[2-(aminomethyl)prop-2-enyl]-1,3-thiazinane-2,4-dione
CID 103072934
4-[(2,4-dioxo-1,3-thiazinan-3-yl)methyl]-2-fluorobenzoic acid
CID 106698938
3-[(4-chlorophenyl)methyl]-1,3-thiazinane-2,4-dione
CID 19838636
(Z)-2-methyl-4-(3-methyl-4-oxopiperidin-1-yl)but-2-enoic acid
CID 114501182
4-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-methylbut-2-enoic acid
CID 76975008
3-[2-(3-fluorophenyl)-2-oxoethyl]-1,3-thiazinane-2,4-dione
CID 113382313
2-methyl-4-(4-methyl-2-oxo-1-pyridinyl)but-2-enoic acid
CID 77074377
(E)-2-methyl-4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)but-2-enoic acid
CID 131426699
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-enoic acid
CID 77076186
(Z)-4-(3-bromo-5-nitro-4-oxo-1-pyridinyl)-2-methylbut-2-enoic acid
CID 113359261

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,4-dioxo-1,3-thiazinan-3-yl)-2-methylbut-2-enoic acid?
The IUPAC name of (E)-4-(2,4-dioxo-1,3-thiazinan-3-yl)-2-methylbut-2-enoic acid (CID 131418976) is (E)-4-(2,4-dioxo-1,3-thiazinan-3-yl)-2-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-(2,4-dioxo-1,3-thiazinan-3-yl)-2-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-(2,4-dioxo-1,3-thiazinan-3-yl)-2-methylbut-2-enoic acid is C/C(=C\CN1C(=O)CCSC1=O)C(=O)O.
What is the InChIKey of (E)-4-(2,4-dioxo-1,3-thiazinan-3-yl)-2-methylbut-2-enoic acid?
The InChIKey is KHATXWKLYNWBQH-QHHAFSJGSA-N. The full InChI is InChI=1S/C9H11NO4S/c1-6(8(12)13)2-4-10-7(11)3-5-15-9(10)14/h2H,3-5H2,1H3,(H,12,13)/b6-2+.
What are the key properties of (E)-4-(2,4-dioxo-1,3-thiazinan-3-yl)-2-methylbut-2-enoic acid?
(E)-4-(2,4-dioxo-1,3-thiazinan-3-yl)-2-methylbut-2-enoic acid has a molecular weight of 229.26 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,4-dioxo-1,3-thiazinan-3-yl)-2-methylbut-2-enoic acid is sourced from PubChem (CID 131418976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).