bis(pyrrole-2,5-dione);2H-thiazine

C12H11N3O4S — CID 66886793

IUPACbis(pyrrole-2,5-dione);2H-thiazine
SMILESC1=CNSC=C1.O=C1C=CC(=O)N1.O=C1C=CC(=O)N1
InChIInChI=1S/2C4H3NO2.C4H5NS/c2*6-3-1-2-4(7)5-3;1-2-4-6-5-3-1/h2*1-2H,(H,5,6,7);1-5H
InChIKeyTYUPFDFOPNXMQN-UHFFFAOYSA-N
MW293.30 g/mol
LogP-0.34
Rot. Bonds

About bis(pyrrole-2,5-dione);2H-thiazine

bis(pyrrole-2,5-dione);2H-thiazine (PubChem CID 66886793) has the molecular formula C12H11N3O4S and a molecular weight of 293.30 g/mol. Its IUPAC name is bis(pyrrole-2,5-dione);2H-thiazine.

Molecular Properties

Compound Namebis(pyrrole-2,5-dione);2H-thiazine
PubChem CID66886793
Molecular FormulaC12H11N3O4S
Molecular Weight293.30 g/mol
Exact Mass293.05
IUPAC Namebis(pyrrole-2,5-dione);2H-thiazine
SMILESC1=CNSC=C1.O=C1C=CC(=O)N1.O=C1C=CC(=O)N1
InChIInChI=1S/2C4H3NO2.C4H5NS/c2*6-3-1-2-4(7)5-3;1-2-4-6-5-3-1/h2*1-2H,(H,5,6,7);1-5H
InChIKeyTYUPFDFOPNXMQN-UHFFFAOYSA-N
XLogP-0.34
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(pyrrole-2,5-dione);2H-thiazine?
The IUPAC name of bis(pyrrole-2,5-dione);2H-thiazine (CID 66886793) is bis(pyrrole-2,5-dione);2H-thiazine.
What is the SMILES notation for bis(pyrrole-2,5-dione);2H-thiazine?
The canonical SMILES for bis(pyrrole-2,5-dione);2H-thiazine is C1=CNSC=C1.O=C1C=CC(=O)N1.O=C1C=CC(=O)N1.
What is the InChIKey of bis(pyrrole-2,5-dione);2H-thiazine?
The InChIKey is TYUPFDFOPNXMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H3NO2.C4H5NS/c2*6-3-1-2-4(7)5-3;1-2-4-6-5-3-1/h2*1-2H,(H,5,6,7);1-5H.
What are the key properties of bis(pyrrole-2,5-dione);2H-thiazine?
bis(pyrrole-2,5-dione);2H-thiazine has a molecular weight of 293.30 g/mol, XLogP of -0.34, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(pyrrole-2,5-dione);2H-thiazine is sourced from PubChem (CID 66886793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).