(E)-3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid

C14H17NO4S — CID 102884965

IUPAC(E)-3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid
SMILESCC1CS(=O)(=O)CCN1c1ccccc1/C=C/C(=O)O
InChIInChI=1S/C14H17NO4S/c1-11-10-20(18,19)9-8-15(11)13-5-3-2-4-12(13)6-7-14(16)17/h2-7,11H,8-10H2,1H3,(H,16,17)/b7-6+
InChIKeyMHOHGQZYPBRICE-VOTSOKGWSA-N
MW295.36 g/mol
LogP1.41
Rot. Bonds3

About (E)-3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid

(E)-3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid (PubChem CID 102884965) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is (E)-3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid
PubChem CID102884965
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name(E)-3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid
SMILESCC1CS(=O)(=O)CCN1c1ccccc1/C=C/C(=O)O
InChIInChI=1S/C14H17NO4S/c1-11-10-20(18,19)9-8-15(11)13-5-3-2-4-12(13)6-7-14(16)17/h2-7,11H,8-10H2,1H3,(H,16,17)/b7-6+
InChIKeyMHOHGQZYPBRICE-VOTSOKGWSA-N
XLogP1.41
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid (CID 102884965) is (E)-3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid is CC1CS(=O)(=O)CCN1c1ccccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid?
The InChIKey is MHOHGQZYPBRICE-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-11-10-20(18,19)9-8-15(11)13-5-3-2-4-12(13)6-7-14(16)17/h2-7,11H,8-10H2,1H3,(H,16,17)/b7-6+.
What are the key properties of (E)-3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid?
(E)-3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid has a molecular weight of 295.36 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 102884965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).