but-2-enedioic acid;2-imino-N-methyl-1,3-thiazolidin-3-amine

C8H13N3O4S — CID 71369902

IUPACbut-2-enedioic acid;2-imino-N-methyl-1,3-thiazolidin-3-amine
SMILESO=C(O)C=CC(=O)O.[H]/N=C1\SCCN1NC
InChIInChI=1S/C4H9N3S.C4H4O4/c1-6-7-2-3-8-4(7)5;5-3(6)1-2-4(7)8/h5-6H,2-3H2,1H3;1-2H,(H,5,6)(H,7,8)/b5-4-;
InChIKeyHPCFTRPCSRQVBO-MKWAYWHRSA-N
MW247.28 g/mol
LogP-0.18
Rot. Bonds3

About but-2-enedioic acid;2-imino-N-methyl-1,3-thiazolidin-3-amine

but-2-enedioic acid;2-imino-N-methyl-1,3-thiazolidin-3-amine (PubChem CID 71369902) has the molecular formula C8H13N3O4S and a molecular weight of 247.28 g/mol. Its IUPAC name is but-2-enedioic acid;2-imino-N-methyl-1,3-thiazolidin-3-amine.

Molecular Properties

Compound Namebut-2-enedioic acid;2-imino-N-methyl-1,3-thiazolidin-3-amine
PubChem CID71369902
Molecular FormulaC8H13N3O4S
Molecular Weight247.28 g/mol
Exact Mass247.06
IUPAC Namebut-2-enedioic acid;2-imino-N-methyl-1,3-thiazolidin-3-amine
SMILESO=C(O)C=CC(=O)O.[H]/N=C1\SCCN1NC
InChIInChI=1S/C4H9N3S.C4H4O4/c1-6-7-2-3-8-4(7)5;5-3(6)1-2-4(7)8/h5-6H,2-3H2,1H3;1-2H,(H,5,6)(H,7,8)/b5-4-;
InChIKeyHPCFTRPCSRQVBO-MKWAYWHRSA-N
XLogP-0.18
TPSA113.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 5-0.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;2-imino-N-methyl-1,3-thiazolidin-3-amine?
The IUPAC name of but-2-enedioic acid;2-imino-N-methyl-1,3-thiazolidin-3-amine (CID 71369902) is but-2-enedioic acid;2-imino-N-methyl-1,3-thiazolidin-3-amine.
What is the SMILES notation for but-2-enedioic acid;2-imino-N-methyl-1,3-thiazolidin-3-amine?
The canonical SMILES for but-2-enedioic acid;2-imino-N-methyl-1,3-thiazolidin-3-amine is O=C(O)C=CC(=O)O.[H]/N=C1\SCCN1NC.
What is the InChIKey of but-2-enedioic acid;2-imino-N-methyl-1,3-thiazolidin-3-amine?
The InChIKey is HPCFTRPCSRQVBO-MKWAYWHRSA-N. The full InChI is InChI=1S/C4H9N3S.C4H4O4/c1-6-7-2-3-8-4(7)5;5-3(6)1-2-4(7)8/h5-6H,2-3H2,1H3;1-2H,(H,5,6)(H,7,8)/b5-4-;.
What are the key properties of but-2-enedioic acid;2-imino-N-methyl-1,3-thiazolidin-3-amine?
but-2-enedioic acid;2-imino-N-methyl-1,3-thiazolidin-3-amine has a molecular weight of 247.28 g/mol, XLogP of -0.18, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;2-imino-N-methyl-1,3-thiazolidin-3-amine is sourced from PubChem (CID 71369902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).