(E)-3-[2-(1-oxo-1,4-thiazinane-4-carbonyl)-3-pyridinyl]prop-2-enoic acid

C13H14N2O4S — CID 107525807

IUPAC(E)-3-[2-(1-oxo-1,4-thiazinane-4-carbonyl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccnc1C(=O)N1CCS(=O)CC1
InChIInChI=1S/C13H14N2O4S/c16-11(17)4-3-10-2-1-5-14-12(10)13(18)15-6-8-20(19)9-7-15/h1-5H,6-9H2,(H,16,17)/b4-3+
InChIKeyXCBGFZICFXAKMF-ONEGZZNKSA-N
MW294.33 g/mol
LogP0.38
Rot. Bonds3

About (E)-3-[2-(1-oxo-1,4-thiazinane-4-carbonyl)-3-pyridinyl]prop-2-enoic acid

(E)-3-[2-(1-oxo-1,4-thiazinane-4-carbonyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 107525807) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is (E)-3-[2-(1-oxo-1,4-thiazinane-4-carbonyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(1-oxo-1,4-thiazinane-4-carbonyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID107525807
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name(E)-3-[2-(1-oxo-1,4-thiazinane-4-carbonyl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccnc1C(=O)N1CCS(=O)CC1
InChIInChI=1S/C13H14N2O4S/c16-11(17)4-3-10-2-1-5-14-12(10)13(18)15-6-8-20(19)9-7-15/h1-5H,6-9H2,(H,16,17)/b4-3+
InChIKeyXCBGFZICFXAKMF-ONEGZZNKSA-N
XLogP0.38
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 50.38
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-(1-oxo-1,4-thiazinane-4-carbonyl)-3-pyridinyl]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

Related Compounds

(E)-3-[2-(3,4-dimethylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 107525963
(E)-3-[2-(3-hydroxy-4-methylpiperidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 107526097
(E)-3-[2-(3-ethylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 107526016
(E)-3-[2-(piperidin-1-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107526001
(E)-3-[2-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid
CID 107526089
(E)-3-[2-(azetidin-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 130547900
(E)-3-[2-[(4-methylpiperazin-1-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107526002
(E)-3-[2-(2-propan-2-ylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 107525958
(E)-3-[2-(pyrimidin-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525691
(1-oxo-1,4-thiazinan-4-yl)-pyridin-2-ylmethanone
CID 110743476
(E)-3-[2-[bis(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525770
(E)-3-[2-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 106259135

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(1-oxo-1,4-thiazinane-4-carbonyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(1-oxo-1,4-thiazinane-4-carbonyl)-3-pyridinyl]prop-2-enoic acid (CID 107525807) is (E)-3-[2-(1-oxo-1,4-thiazinane-4-carbonyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(1-oxo-1,4-thiazinane-4-carbonyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(1-oxo-1,4-thiazinane-4-carbonyl)-3-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1cccnc1C(=O)N1CCS(=O)CC1.
What is the InChIKey of (E)-3-[2-(1-oxo-1,4-thiazinane-4-carbonyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is XCBGFZICFXAKMF-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H14N2O4S/c16-11(17)4-3-10-2-1-5-14-12(10)13(18)15-6-8-20(19)9-7-15/h1-5H,6-9H2,(H,16,17)/b4-3+.
What are the key properties of (E)-3-[2-(1-oxo-1,4-thiazinane-4-carbonyl)-3-pyridinyl]prop-2-enoic acid?
(E)-3-[2-(1-oxo-1,4-thiazinane-4-carbonyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 294.33 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(1-oxo-1,4-thiazinane-4-carbonyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 107525807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).