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

C16H15NO8S — CID 162310233

IUPAC2H-1,4-benzothiazine;bis((Z)-but-2-enedioic acid)
SMILESC1=Nc2ccccc2SC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C8H7NS.2C4H4O4/c1-2-4-8-7(3-1)9-5-6-10-8;2*5-3(6)1-2-4(7)8/h1-5H,6H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyRUQBKJQBTPWNQS-SPIKMXEPSA-N
MW381.36 g/mol
LogP1.92
Rot. Bonds4

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

2H-1,4-benzothiazine;bis((Z)-but-2-enedioic acid) (PubChem CID 162310233) has the molecular formula C16H15NO8S and a molecular weight of 381.36 g/mol. Its IUPAC name is 2H-1,4-benzothiazine;bis((Z)-but-2-enedioic acid).

Molecular Properties

Compound Name2H-1,4-benzothiazine;bis((Z)-but-2-enedioic acid)
PubChem CID162310233
Molecular FormulaC16H15NO8S
Molecular Weight381.36 g/mol
Exact Mass381.05
IUPAC Name2H-1,4-benzothiazine;bis((Z)-but-2-enedioic acid)
SMILESC1=Nc2ccccc2SC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C8H7NS.2C4H4O4/c1-2-4-8-7(3-1)9-5-6-10-8;2*5-3(6)1-2-4(7)8/h1-5H,6H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyRUQBKJQBTPWNQS-SPIKMXEPSA-N
XLogP1.92
TPSA161.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2H-1,4-benzothiazine;(Z)-but-2-enedioic acid
CID 172711693
2H-1,4-benzothiazine;methanesulfonic acid
CID 158178110
1,3-benzothiazole;(Z)-but-2-enedioic acid
CID 162315554
(Z)-but-2-enedioic acid;toluene;hydrochloride
CID 174592168
aniline;but-2-enedioic acid
CID 160758978
(E)-but-2-enedioic acid;N,N-diphenylaniline
CID 139301590
(Z)-but-2-enedioic acid;bis(diphenylphosphane)
CID 172683592
(E)-4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid
CID 717763
(E)-but-2-enedioic acid;2-pyridin-2-ylpyridine
CID 139063802
(E)-but-2-enedioic acid;thiophene-2-carboxylic acid
CID 172841521
(Z)-4-anilino-4-oxobut-2-enoic acid;lanthanum
CID 175590215
bis(azepin-2-one);bis((E)-but-2-enedioic acid)
CID 67657708

Frequently Asked Questions

What is the IUPAC name of 2H-1,4-benzothiazine;bis((Z)-but-2-enedioic acid)?
The IUPAC name of 2H-1,4-benzothiazine;bis((Z)-but-2-enedioic acid) (CID 162310233) is 2H-1,4-benzothiazine;bis((Z)-but-2-enedioic acid).
What is the SMILES notation for 2H-1,4-benzothiazine;bis((Z)-but-2-enedioic acid)?
The canonical SMILES for 2H-1,4-benzothiazine;bis((Z)-but-2-enedioic acid) is C1=Nc2ccccc2SC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 2H-1,4-benzothiazine;bis((Z)-but-2-enedioic acid)?
The InChIKey is RUQBKJQBTPWNQS-SPIKMXEPSA-N. The full InChI is InChI=1S/C8H7NS.2C4H4O4/c1-2-4-8-7(3-1)9-5-6-10-8;2*5-3(6)1-2-4(7)8/h1-5H,6H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-.
What are the key properties of 2H-1,4-benzothiazine;bis((Z)-but-2-enedioic acid)?
2H-1,4-benzothiazine;bis((Z)-but-2-enedioic acid) has a molecular weight of 381.36 g/mol, XLogP of 1.92, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-1,4-benzothiazine;bis((Z)-but-2-enedioic acid) is sourced from PubChem (CID 162310233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).