(E)-3-[2-(1,1-dioxothiazinan-2-yl)-4-pyridinyl]prop-2-enoic acid

C12H14N2O4S — CID 102822206

IUPAC(E)-3-[2-(1,1-dioxothiazinan-2-yl)-4-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccnc(N2CCCCS2(=O)=O)c1
InChIInChI=1S/C12H14N2O4S/c15-12(16)4-3-10-5-6-13-11(9-10)14-7-1-2-8-19(14,17)18/h3-6,9H,1-2,7-8H2,(H,15,16)/b4-3+
InChIKeyJNLCMVMKIDCBKA-ONEGZZNKSA-N
MW282.32 g/mol
LogP1.11
Rot. Bonds3

About (E)-3-[2-(1,1-dioxothiazinan-2-yl)-4-pyridinyl]prop-2-enoic acid

(E)-3-[2-(1,1-dioxothiazinan-2-yl)-4-pyridinyl]prop-2-enoic acid (PubChem CID 102822206) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is (E)-3-[2-(1,1-dioxothiazinan-2-yl)-4-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(1,1-dioxothiazinan-2-yl)-4-pyridinyl]prop-2-enoic acid
PubChem CID102822206
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name(E)-3-[2-(1,1-dioxothiazinan-2-yl)-4-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccnc(N2CCCCS2(=O)=O)c1
InChIInChI=1S/C12H14N2O4S/c15-12(16)4-3-10-5-6-13-11(9-10)14-7-1-2-8-19(14,17)18/h3-6,9H,1-2,7-8H2,(H,15,16)/b4-3+
InChIKeyJNLCMVMKIDCBKA-ONEGZZNKSA-N
XLogP1.11
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.11
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(1,1-dioxothiazinan-2-yl)-4-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(1,1-dioxothiazinan-2-yl)-4-pyridinyl]prop-2-enoic acid (CID 102822206) is (E)-3-[2-(1,1-dioxothiazinan-2-yl)-4-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(1,1-dioxothiazinan-2-yl)-4-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(1,1-dioxothiazinan-2-yl)-4-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1ccnc(N2CCCCS2(=O)=O)c1.
What is the InChIKey of (E)-3-[2-(1,1-dioxothiazinan-2-yl)-4-pyridinyl]prop-2-enoic acid?
The InChIKey is JNLCMVMKIDCBKA-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H14N2O4S/c15-12(16)4-3-10-5-6-13-11(9-10)14-7-1-2-8-19(14,17)18/h3-6,9H,1-2,7-8H2,(H,15,16)/b4-3+.
What are the key properties of (E)-3-[2-(1,1-dioxothiazinan-2-yl)-4-pyridinyl]prop-2-enoic acid?
(E)-3-[2-(1,1-dioxothiazinan-2-yl)-4-pyridinyl]prop-2-enoic acid has a molecular weight of 282.32 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(1,1-dioxothiazinan-2-yl)-4-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 102822206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).