(Z)-but-2-enedioic acid;2-carbamimidoyl-1,1-dimethylguanidine;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride

C26H35ClN8O7S — CID 176546364

IUPAC(Z)-but-2-enedioic acid;2-carbamimidoyl-1,1-dimethylguanidine;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride
SMILESCN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1.Cl.O=C(O)/C=C\C(=O)O.[H]/N=C(N)/N=C(\N)N(C)C
InChIInChI=1S/C18H19N3O3S.C4H11N5.C4H4O4.ClH/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15;1-9(2)4(7)8-3(5)6;5-3(6)1-2-4(7)8;/h2-9,15H,10-12H2,1H3,(H,20,22,23);1-2H3,(H5,5,6,7,8);1-2H,(H,5,6)(H,7,8);1H/b;;2-1-;
InChIKeyUABJPASVFPMIGE-KWZUVTIDSA-N
MW639.14 g/mol
LogP1.38
Rot. Bonds9

About (Z)-but-2-enedioic acid;2-carbamimidoyl-1,1-dimethylguanidine;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride

(Z)-but-2-enedioic acid;2-carbamimidoyl-1,1-dimethylguanidine;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride (PubChem CID 176546364) has the molecular formula C26H35ClN8O7S and a molecular weight of 639.14 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-carbamimidoyl-1,1-dimethylguanidine;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;2-carbamimidoyl-1,1-dimethylguanidine;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride
PubChem CID176546364
Molecular FormulaC26H35ClN8O7S
Molecular Weight639.14 g/mol
Exact Mass638.20
IUPAC Name(Z)-but-2-enedioic acid;2-carbamimidoyl-1,1-dimethylguanidine;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride
SMILESCN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1.Cl.O=C(O)/C=C\C(=O)O.[H]/N=C(N)/N=C(\N)N(C)C
InChIInChI=1S/C18H19N3O3S.C4H11N5.C4H4O4.ClH/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15;1-9(2)4(7)8-3(5)6;5-3(6)1-2-4(7)8;/h2-9,15H,10-12H2,1H3,(H,20,22,23);1-2H3,(H5,5,6,7,8);1-2H,(H,5,6)(H,7,8);1H/b;;2-1-;
InChIKeyUABJPASVFPMIGE-KWZUVTIDSA-N
XLogP1.38
TPSA237.62 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.14
LogP ≤ 51.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;2-carbamimidoyl-1,1-dimethylguanidine;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride?
The IUPAC name of (Z)-but-2-enedioic acid;2-carbamimidoyl-1,1-dimethylguanidine;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride (CID 176546364) is (Z)-but-2-enedioic acid;2-carbamimidoyl-1,1-dimethylguanidine;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-carbamimidoyl-1,1-dimethylguanidine;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride?
The canonical SMILES for (Z)-but-2-enedioic acid;2-carbamimidoyl-1,1-dimethylguanidine;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride is CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1.Cl.O=C(O)/C=C\C(=O)O.[H]/N=C(N)/N=C(\N)N(C)C.
What is the InChIKey of (Z)-but-2-enedioic acid;2-carbamimidoyl-1,1-dimethylguanidine;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride?
The InChIKey is UABJPASVFPMIGE-KWZUVTIDSA-N. The full InChI is InChI=1S/C18H19N3O3S.C4H11N5.C4H4O4.ClH/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15;1-9(2)4(7)8-3(5)6;5-3(6)1-2-4(7)8;/h2-9,15H,10-12H2,1H3,(H,20,22,23);1-2H3,(H5,5,6,7,8);1-2H,(H,5,6)(H,7,8);1H/b;;2-1-;.
What are the key properties of (Z)-but-2-enedioic acid;2-carbamimidoyl-1,1-dimethylguanidine;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride?
(Z)-but-2-enedioic acid;2-carbamimidoyl-1,1-dimethylguanidine;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride has a molecular weight of 639.14 g/mol, XLogP of 1.38, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;2-carbamimidoyl-1,1-dimethylguanidine;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride is sourced from PubChem (CID 176546364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).