N'-[4-[1-amino-2-oxo-2-(1,3-thiazolidin-2-yl)ethyl]phenyl]thiophene-2-carboximidamide;(E)-but-2-enedioic acid

C20H22N4O5S2 — CID 70135394

IUPACN'-[4-[1-amino-2-oxo-2-(1,3-thiazolidin-2-yl)ethyl]phenyl]thiophene-2-carboximidamide;(E)-but-2-enedioic acid
SMILESN/C(=N\c1ccc(C(N)C(=O)C2NCCS2)cc1)c1cccs1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H18N4OS2.C4H4O4/c17-13(14(21)16-19-7-9-23-16)10-3-5-11(6-4-10)20-15(18)12-2-1-8-22-12;5-3(6)1-2-4(7)8/h1-6,8,13,16,19H,7,9,17H2,(H2,18,20);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIJMCNSZFFHNHKG-WLHGVMLRSA-N
MW462.55 g/mol
LogP1.73
Rot. Bonds7

About N'-[4-[1-amino-2-oxo-2-(1,3-thiazolidin-2-yl)ethyl]phenyl]thiophene-2-carboximidamide;(E)-but-2-enedioic acid

N'-[4-[1-amino-2-oxo-2-(1,3-thiazolidin-2-yl)ethyl]phenyl]thiophene-2-carboximidamide;(E)-but-2-enedioic acid (PubChem CID 70135394) has the molecular formula C20H22N4O5S2 and a molecular weight of 462.55 g/mol. Its IUPAC name is N'-[4-[1-amino-2-oxo-2-(1,3-thiazolidin-2-yl)ethyl]phenyl]thiophene-2-carboximidamide;(E)-but-2-enedioic acid.

Molecular Properties

Compound NameN'-[4-[1-amino-2-oxo-2-(1,3-thiazolidin-2-yl)ethyl]phenyl]thiophene-2-carboximidamide;(E)-but-2-enedioic acid
PubChem CID70135394
Molecular FormulaC20H22N4O5S2
Molecular Weight462.55 g/mol
Exact Mass462.10
IUPAC NameN'-[4-[1-amino-2-oxo-2-(1,3-thiazolidin-2-yl)ethyl]phenyl]thiophene-2-carboximidamide;(E)-but-2-enedioic acid
SMILESN/C(=N\c1ccc(C(N)C(=O)C2NCCS2)cc1)c1cccs1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H18N4OS2.C4H4O4/c17-13(14(21)16-19-7-9-23-16)10-3-5-11(6-4-10)20-15(18)12-2-1-8-22-12;5-3(6)1-2-4(7)8/h1-6,8,13,16,19H,7,9,17H2,(H2,18,20);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIJMCNSZFFHNHKG-WLHGVMLRSA-N
XLogP1.73
TPSA168.10 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 51.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N'-[4-[1-amino-2-oxo-2-(1,3-thiazolidin-2-yl)ethyl]phenyl]thiophene-2-carboximidamide
CID 70135395
N'-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]thiophene-2-carboximidamide
CID 54405425
N'-[4-(3-aminobutan-2-yl)phenyl]thiophene-2-carboximidamide
CID 142085142
N'-[4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenoxy]phenyl]thiophene-2-carboximidamide
CID 11200925
4-[[amino(thiophen-2-yl)methylidene]amino]-N-phenylbenzamide
CID 19353808
(E)-but-2-enedioic acid;thiophene-2-carboxylic acid
CID 172841521
N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]benzamide
CID 19353828
3-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-1,1-diphenylurea
CID 19353824
1-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-phenylurea
CID 18976281
N'-(2-amino-2,3-dihydro-1H-inden-5-yl)thiophene-2-carboximidamide
CID 15871446
N'-[4-[2-[(2-oxo-1H-pyridin-4-yl)methylamino]ethyl]phenyl]thiophene-2-carboximidamide
CID 70204881
acetamide;N'-[4-[4-(4-anilinophenyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide
CID 70185764

Frequently Asked Questions

What is the IUPAC name of N'-[4-[1-amino-2-oxo-2-(1,3-thiazolidin-2-yl)ethyl]phenyl]thiophene-2-carboximidamide;(E)-but-2-enedioic acid?
The IUPAC name of N'-[4-[1-amino-2-oxo-2-(1,3-thiazolidin-2-yl)ethyl]phenyl]thiophene-2-carboximidamide;(E)-but-2-enedioic acid (CID 70135394) is N'-[4-[1-amino-2-oxo-2-(1,3-thiazolidin-2-yl)ethyl]phenyl]thiophene-2-carboximidamide;(E)-but-2-enedioic acid.
What is the SMILES notation for N'-[4-[1-amino-2-oxo-2-(1,3-thiazolidin-2-yl)ethyl]phenyl]thiophene-2-carboximidamide;(E)-but-2-enedioic acid?
The canonical SMILES for N'-[4-[1-amino-2-oxo-2-(1,3-thiazolidin-2-yl)ethyl]phenyl]thiophene-2-carboximidamide;(E)-but-2-enedioic acid is N/C(=N\c1ccc(C(N)C(=O)C2NCCS2)cc1)c1cccs1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of N'-[4-[1-amino-2-oxo-2-(1,3-thiazolidin-2-yl)ethyl]phenyl]thiophene-2-carboximidamide;(E)-but-2-enedioic acid?
The InChIKey is IJMCNSZFFHNHKG-WLHGVMLRSA-N. The full InChI is InChI=1S/C16H18N4OS2.C4H4O4/c17-13(14(21)16-19-7-9-23-16)10-3-5-11(6-4-10)20-15(18)12-2-1-8-22-12;5-3(6)1-2-4(7)8/h1-6,8,13,16,19H,7,9,17H2,(H2,18,20);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of N'-[4-[1-amino-2-oxo-2-(1,3-thiazolidin-2-yl)ethyl]phenyl]thiophene-2-carboximidamide;(E)-but-2-enedioic acid?
N'-[4-[1-amino-2-oxo-2-(1,3-thiazolidin-2-yl)ethyl]phenyl]thiophene-2-carboximidamide;(E)-but-2-enedioic acid has a molecular weight of 462.55 g/mol, XLogP of 1.73, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[1-amino-2-oxo-2-(1,3-thiazolidin-2-yl)ethyl]phenyl]thiophene-2-carboximidamide;(E)-but-2-enedioic acid is sourced from PubChem (CID 70135394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).