2H-1,4-benzothiazine;(Z)-but-2-enedioic acid

C12H11NO4S — CID 172711693

IUPAC2H-1,4-benzothiazine;(Z)-but-2-enedioic acid
SMILESC1=Nc2ccccc2SC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C8H7NS.C4H4O4/c1-2-4-8-7(3-1)9-5-6-10-8;5-3(6)1-2-4(7)8/h1-5H,6H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyFIHOUMDJHMVVRU-BTJKTKAUSA-N
MW265.29 g/mol
LogP2.21
Rot. Bonds2

About 2H-1,4-benzothiazine;(Z)-but-2-enedioic acid

2H-1,4-benzothiazine;(Z)-but-2-enedioic acid (PubChem CID 172711693) has the molecular formula C12H11NO4S and a molecular weight of 265.29 g/mol. Its IUPAC name is 2H-1,4-benzothiazine;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name2H-1,4-benzothiazine;(Z)-but-2-enedioic acid
PubChem CID172711693
Molecular FormulaC12H11NO4S
Molecular Weight265.29 g/mol
Exact Mass265.04
IUPAC Name2H-1,4-benzothiazine;(Z)-but-2-enedioic acid
SMILESC1=Nc2ccccc2SC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C8H7NS.C4H4O4/c1-2-4-8-7(3-1)9-5-6-10-8;5-3(6)1-2-4(7)8/h1-5H,6H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyFIHOUMDJHMVVRU-BTJKTKAUSA-N
XLogP2.21
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 52.21
H-Bond Donors ≤ 52
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 2H-1,4-benzothiazine;(Z)-but-2-enedioic acid?
The IUPAC name of 2H-1,4-benzothiazine;(Z)-but-2-enedioic acid (CID 172711693) is 2H-1,4-benzothiazine;(Z)-but-2-enedioic acid.
What is the SMILES notation for 2H-1,4-benzothiazine;(Z)-but-2-enedioic acid?
The canonical SMILES for 2H-1,4-benzothiazine;(Z)-but-2-enedioic acid is C1=Nc2ccccc2SC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 2H-1,4-benzothiazine;(Z)-but-2-enedioic acid?
The InChIKey is FIHOUMDJHMVVRU-BTJKTKAUSA-N. The full InChI is InChI=1S/C8H7NS.C4H4O4/c1-2-4-8-7(3-1)9-5-6-10-8;5-3(6)1-2-4(7)8/h1-5H,6H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 2H-1,4-benzothiazine;(Z)-but-2-enedioic acid?
2H-1,4-benzothiazine;(Z)-but-2-enedioic acid has a molecular weight of 265.29 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-1,4-benzothiazine;(Z)-but-2-enedioic acid is sourced from PubChem (CID 172711693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).