tert-butyl (E)-3-[2-(4-oxo-1,3-benzothiazin-2-yl)-4-pyridinyl]prop-2-enoate

C20H18N2O3S — CID 59750228

IUPACtert-butyl (E)-3-[2-(4-oxo-1,3-benzothiazin-2-yl)-4-pyridinyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1ccnc(-c2nc(=O)c3ccccc3s2)c1
InChIInChI=1S/C20H18N2O3S/c1-20(2,3)25-17(23)9-8-13-10-11-21-15(12-13)19-22-18(24)14-6-4-5-7-16(14)26-19/h4-12H,1-3H3/b9-8+
InChIKeyDBKGRFWBEGWKSK-CMDGGOBGSA-N
MW366.44 g/mol
LogP4.07
Rot. Bonds3

About tert-butyl (E)-3-[2-(4-oxo-1,3-benzothiazin-2-yl)-4-pyridinyl]prop-2-enoate

tert-butyl (E)-3-[2-(4-oxo-1,3-benzothiazin-2-yl)-4-pyridinyl]prop-2-enoate (PubChem CID 59750228) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is tert-butyl (E)-3-[2-(4-oxo-1,3-benzothiazin-2-yl)-4-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[2-(4-oxo-1,3-benzothiazin-2-yl)-4-pyridinyl]prop-2-enoate
PubChem CID59750228
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Nametert-butyl (E)-3-[2-(4-oxo-1,3-benzothiazin-2-yl)-4-pyridinyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1ccnc(-c2nc(=O)c3ccccc3s2)c1
InChIInChI=1S/C20H18N2O3S/c1-20(2,3)25-17(23)9-8-13-10-11-21-15(12-13)19-22-18(24)14-6-4-5-7-16(14)26-19/h4-12H,1-3H3/b9-8+
InChIKeyDBKGRFWBEGWKSK-CMDGGOBGSA-N
XLogP4.07
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 tert-butyl (E)-3-[2-(4-oxo-1,3-benzothiazin-2-yl)-4-pyridinyl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[2-(4-oxo-1,3-benzothiazin-2-yl)-4-pyridinyl]prop-2-enoate (CID 59750228) is tert-butyl (E)-3-[2-(4-oxo-1,3-benzothiazin-2-yl)-4-pyridinyl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[2-(4-oxo-1,3-benzothiazin-2-yl)-4-pyridinyl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[2-(4-oxo-1,3-benzothiazin-2-yl)-4-pyridinyl]prop-2-enoate is CC(C)(C)OC(=O)/C=C/c1ccnc(-c2nc(=O)c3ccccc3s2)c1.
What is the InChIKey of tert-butyl (E)-3-[2-(4-oxo-1,3-benzothiazin-2-yl)-4-pyridinyl]prop-2-enoate?
The InChIKey is DBKGRFWBEGWKSK-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-20(2,3)25-17(23)9-8-13-10-11-21-15(12-13)19-22-18(24)14-6-4-5-7-16(14)26-19/h4-12H,1-3H3/b9-8+.
What are the key properties of tert-butyl (E)-3-[2-(4-oxo-1,3-benzothiazin-2-yl)-4-pyridinyl]prop-2-enoate?
tert-butyl (E)-3-[2-(4-oxo-1,3-benzothiazin-2-yl)-4-pyridinyl]prop-2-enoate has a molecular weight of 366.44 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[2-(4-oxo-1,3-benzothiazin-2-yl)-4-pyridinyl]prop-2-enoate is sourced from PubChem (CID 59750228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).