(E)-5-(3-oxo-4H-1,4-benzothiazin-6-yl)pent-2-enoic acid

C13H13NO3S — CID 116865955

IUPAC(E)-5-(3-oxo-4H-1,4-benzothiazin-6-yl)pent-2-enoic acid
SMILESO=C(O)/C=C/CCc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C13H13NO3S/c15-12-8-18-11-6-5-9(7-10(11)14-12)3-1-2-4-13(16)17/h2,4-7H,1,3,8H2,(H,14,15)(H,16,17)/b4-2+
InChIKeyREHVHCZGIDWTTA-DUXPYHPUSA-N
MW263.32 g/mol
LogP2.30
Rot. Bonds4

About (E)-5-(3-oxo-4H-1,4-benzothiazin-6-yl)pent-2-enoic acid

(E)-5-(3-oxo-4H-1,4-benzothiazin-6-yl)pent-2-enoic acid (PubChem CID 116865955) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is (E)-5-(3-oxo-4H-1,4-benzothiazin-6-yl)pent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-(3-oxo-4H-1,4-benzothiazin-6-yl)pent-2-enoic acid
PubChem CID116865955
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name(E)-5-(3-oxo-4H-1,4-benzothiazin-6-yl)pent-2-enoic acid
SMILESO=C(O)/C=C/CCc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C13H13NO3S/c15-12-8-18-11-6-5-9(7-10(11)14-12)3-1-2-4-13(16)17/h2,4-7H,1,3,8H2,(H,14,15)(H,16,17)/b4-2+
InChIKeyREHVHCZGIDWTTA-DUXPYHPUSA-N
XLogP2.30
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pent-2-enoic acid
CID 116865917
N-methyl-N-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]acetamide
CID 115191337
1-methyl-1-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea
CID 115168419
methyl N-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]carbamate
CID 110784769
2-(3-oxo-4H-1,4-benzothiazin-6-yl)-N-phenylacetamide
CID 110771518
2,2-dimethyl-N-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]propanamide
CID 110790796
6-[2-(sulfanylmethylamino)ethyl]-4H-1,4-benzothiazin-3-one
CID 115228287
6-[2-(cyclopropylamino)ethyl]-4H-1,4-benzothiazin-3-one
CID 82480367
1-amino-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea
CID 115192676
6-[2-[ethyl(methyl)amino]ethyl]-4H-1,4-benzothiazin-3-one
CID 115259622
3-methyl-N-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]benzamide
CID 110790803
N-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]cyclopentanecarboxamide
CID 110790797

Frequently Asked Questions

What is the IUPAC name of (E)-5-(3-oxo-4H-1,4-benzothiazin-6-yl)pent-2-enoic acid?
The IUPAC name of (E)-5-(3-oxo-4H-1,4-benzothiazin-6-yl)pent-2-enoic acid (CID 116865955) is (E)-5-(3-oxo-4H-1,4-benzothiazin-6-yl)pent-2-enoic acid.
What is the SMILES notation for (E)-5-(3-oxo-4H-1,4-benzothiazin-6-yl)pent-2-enoic acid?
The canonical SMILES for (E)-5-(3-oxo-4H-1,4-benzothiazin-6-yl)pent-2-enoic acid is O=C(O)/C=C/CCc1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of (E)-5-(3-oxo-4H-1,4-benzothiazin-6-yl)pent-2-enoic acid?
The InChIKey is REHVHCZGIDWTTA-DUXPYHPUSA-N. The full InChI is InChI=1S/C13H13NO3S/c15-12-8-18-11-6-5-9(7-10(11)14-12)3-1-2-4-13(16)17/h2,4-7H,1,3,8H2,(H,14,15)(H,16,17)/b4-2+.
What are the key properties of (E)-5-(3-oxo-4H-1,4-benzothiazin-6-yl)pent-2-enoic acid?
(E)-5-(3-oxo-4H-1,4-benzothiazin-6-yl)pent-2-enoic acid has a molecular weight of 263.32 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(3-oxo-4H-1,4-benzothiazin-6-yl)pent-2-enoic acid is sourced from PubChem (CID 116865955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).