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

C9H15N3O4S — CID 70622505

IUPAC(Z)-but-2-enedioic acid;N-ethyl-2-imino-1,3-thiazolidin-3-amine
SMILESO=C(O)/C=C\C(=O)O.[H]/N=C1\SCCN1NCC
InChIInChI=1S/C5H11N3S.C4H4O4/c1-2-7-8-3-4-9-5(8)6;5-3(6)1-2-4(7)8/h6-7H,2-4H2,1H3;1-2H,(H,5,6)(H,7,8)/b6-5-;2-1-
InChIKeyKOPICGBIGODWSP-UYEFRZJISA-N
MW261.30 g/mol
LogP0.21
Rot. Bonds4

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

(Z)-but-2-enedioic acid;N-ethyl-2-imino-1,3-thiazolidin-3-amine (PubChem CID 70622505) has the molecular formula C9H15N3O4S and a molecular weight of 261.30 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N-ethyl-2-imino-1,3-thiazolidin-3-amine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N-ethyl-2-imino-1,3-thiazolidin-3-amine
PubChem CID70622505
Molecular FormulaC9H15N3O4S
Molecular Weight261.30 g/mol
Exact Mass261.08
IUPAC Name(Z)-but-2-enedioic acid;N-ethyl-2-imino-1,3-thiazolidin-3-amine
SMILESO=C(O)/C=C\C(=O)O.[H]/N=C1\SCCN1NCC
InChIInChI=1S/C5H11N3S.C4H4O4/c1-2-7-8-3-4-9-5(8)6;5-3(6)1-2-4(7)8/h6-7H,2-4H2,1H3;1-2H,(H,5,6)(H,7,8)/b6-5-;2-1-
InChIKeyKOPICGBIGODWSP-UYEFRZJISA-N
XLogP0.21
TPSA113.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 50.21
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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Related Compounds

(E)-but-2-enedioic acid;3-ethyl-1,3-thiazolidin-2-imine
CID 90654237
(E)-but-2-enedioic acid;3,5-dimethyl-1,3-thiazolidin-2-imine
CID 20379293
(E)-but-2-enedioic acid;2-imino-N-methyl-1,3-thiazolidin-3-amine
CID 20327590
(Z)-but-2-enedioic acid;2-imino-1,3-thiazolidin-3-amine
CID 70623032
(Z)-but-2-enedioic acid;2-imino-N-methyl-1,3-thiazolidin-3-amine
CID 70622723
but-2-enedioic acid;2-imino-N-methyl-1,3-thiazolidin-3-amine
CID 71369902

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;N-ethyl-2-imino-1,3-thiazolidin-3-amine?
The IUPAC name of (Z)-but-2-enedioic acid;N-ethyl-2-imino-1,3-thiazolidin-3-amine (CID 70622505) is (Z)-but-2-enedioic acid;N-ethyl-2-imino-1,3-thiazolidin-3-amine.
What is the SMILES notation for (Z)-but-2-enedioic acid;N-ethyl-2-imino-1,3-thiazolidin-3-amine?
The canonical SMILES for (Z)-but-2-enedioic acid;N-ethyl-2-imino-1,3-thiazolidin-3-amine is O=C(O)/C=C\C(=O)O.[H]/N=C1\SCCN1NCC.
What is the InChIKey of (Z)-but-2-enedioic acid;N-ethyl-2-imino-1,3-thiazolidin-3-amine?
The InChIKey is KOPICGBIGODWSP-UYEFRZJISA-N. The full InChI is InChI=1S/C5H11N3S.C4H4O4/c1-2-7-8-3-4-9-5(8)6;5-3(6)1-2-4(7)8/h6-7H,2-4H2,1H3;1-2H,(H,5,6)(H,7,8)/b6-5-;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;N-ethyl-2-imino-1,3-thiazolidin-3-amine?
(Z)-but-2-enedioic acid;N-ethyl-2-imino-1,3-thiazolidin-3-amine has a molecular weight of 261.30 g/mol, XLogP of 0.21, 4 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;N-ethyl-2-imino-1,3-thiazolidin-3-amine is sourced from PubChem (CID 70622505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).