(Z)-but-2-enedioic acid;2-imino-1,3-thiazolidin-3-amine

C7H11N3O4S — CID 70623032

IUPAC(Z)-but-2-enedioic acid;2-imino-1,3-thiazolidin-3-amine
SMILESO=C(O)/C=C\C(=O)O.[H]/N=C1\SCCN1N
InChIInChI=1S/C4H4O4.C3H7N3S/c5-3(6)1-2-4(7)8;4-3-6(5)1-2-7-3/h1-2H,(H,5,6)(H,7,8);4H,1-2,5H2/b2-1-;4-3-
InChIKeyZUFKETVFBXNQSA-FGGRSAGOSA-N
MW233.25 g/mol
LogP-0.44
Rot. Bonds2

About (Z)-but-2-enedioic acid;2-imino-1,3-thiazolidin-3-amine

(Z)-but-2-enedioic acid;2-imino-1,3-thiazolidin-3-amine (PubChem CID 70623032) has the molecular formula C7H11N3O4S and a molecular weight of 233.25 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-imino-1,3-thiazolidin-3-amine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;2-imino-1,3-thiazolidin-3-amine
PubChem CID70623032
Molecular FormulaC7H11N3O4S
Molecular Weight233.25 g/mol
Exact Mass233.05
IUPAC Name(Z)-but-2-enedioic acid;2-imino-1,3-thiazolidin-3-amine
SMILESO=C(O)/C=C\C(=O)O.[H]/N=C1\SCCN1N
InChIInChI=1S/C4H4O4.C3H7N3S/c5-3(6)1-2-4(7)8;4-3-6(5)1-2-7-3/h1-2H,(H,5,6)(H,7,8);4H,1-2,5H2/b2-1-;4-3-
InChIKeyZUFKETVFBXNQSA-FGGRSAGOSA-N
XLogP-0.44
TPSA127.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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 (Z)-but-2-enedioic acid;2-imino-1,3-thiazolidin-3-amine?
The IUPAC name of (Z)-but-2-enedioic acid;2-imino-1,3-thiazolidin-3-amine (CID 70623032) is (Z)-but-2-enedioic acid;2-imino-1,3-thiazolidin-3-amine.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-imino-1,3-thiazolidin-3-amine?
The canonical SMILES for (Z)-but-2-enedioic acid;2-imino-1,3-thiazolidin-3-amine is O=C(O)/C=C\C(=O)O.[H]/N=C1\SCCN1N.
What is the InChIKey of (Z)-but-2-enedioic acid;2-imino-1,3-thiazolidin-3-amine?
The InChIKey is ZUFKETVFBXNQSA-FGGRSAGOSA-N. The full InChI is InChI=1S/C4H4O4.C3H7N3S/c5-3(6)1-2-4(7)8;4-3-6(5)1-2-7-3/h1-2H,(H,5,6)(H,7,8);4H,1-2,5H2/b2-1-;4-3-.
What are the key properties of (Z)-but-2-enedioic acid;2-imino-1,3-thiazolidin-3-amine?
(Z)-but-2-enedioic acid;2-imino-1,3-thiazolidin-3-amine has a molecular weight of 233.25 g/mol, XLogP of -0.44, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;2-imino-1,3-thiazolidin-3-amine is sourced from PubChem (CID 70623032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).