methyl 3-[[3,4-dimethyl-2-[4-(N'-methylcarbamimidoyl)benzoyl]imino-1,3-thiazolidine-5-carbonyl]amino]propanoate;hydroiodide

C19H26IN5O4S — CID 70277144

IUPACmethyl 3-[[3,4-dimethyl-2-[4-(N'-methylcarbamimidoyl)benzoyl]imino-1,3-thiazolidine-5-carbonyl]amino]propanoate;hydroiodide
SMILESC/N=C(\N)c1ccc(C(=O)/N=C2/SC(C(=O)NCCC(=O)OC)C(C)N2C)cc1.I
InChIInChI=1S/C19H25N5O4S.HI/c1-11-15(18(27)22-10-9-14(25)28-4)29-19(24(11)3)23-17(26)13-7-5-12(6-8-13)16(20)21-2;/h5-8,11,15H,9-10H2,1-4H3,(H2,20,21)(H,22,27);1H/b23-19+;
InChIKeyCMZKJYWKNPJGJM-IMPZXOFZSA-N
MW547.42 g/mol
LogP1.25
Rot. Bonds6

About methyl 3-[[3,4-dimethyl-2-[4-(N'-methylcarbamimidoyl)benzoyl]imino-1,3-thiazolidine-5-carbonyl]amino]propanoate;hydroiodide

methyl 3-[[3,4-dimethyl-2-[4-(N'-methylcarbamimidoyl)benzoyl]imino-1,3-thiazolidine-5-carbonyl]amino]propanoate;hydroiodide (PubChem CID 70277144) has the molecular formula C19H26IN5O4S and a molecular weight of 547.42 g/mol. Its IUPAC name is methyl 3-[[3,4-dimethyl-2-[4-(N'-methylcarbamimidoyl)benzoyl]imino-1,3-thiazolidine-5-carbonyl]amino]propanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[3,4-dimethyl-2-[4-(N'-methylcarbamimidoyl)benzoyl]imino-1,3-thiazolidine-5-carbonyl]amino]propanoate;hydroiodide
PubChem CID70277144
Molecular FormulaC19H26IN5O4S
Molecular Weight547.42 g/mol
Exact Mass547.08
IUPAC Namemethyl 3-[[3,4-dimethyl-2-[4-(N'-methylcarbamimidoyl)benzoyl]imino-1,3-thiazolidine-5-carbonyl]amino]propanoate;hydroiodide
SMILESC/N=C(\N)c1ccc(C(=O)/N=C2/SC(C(=O)NCCC(=O)OC)C(C)N2C)cc1.I
InChIInChI=1S/C19H25N5O4S.HI/c1-11-15(18(27)22-10-9-14(25)28-4)29-19(24(11)3)23-17(26)13-7-5-12(6-8-13)16(20)21-2;/h5-8,11,15H,9-10H2,1-4H3,(H2,20,21)(H,22,27);1H/b23-19+;
InChIKeyCMZKJYWKNPJGJM-IMPZXOFZSA-N
XLogP1.25
TPSA126.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.42
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[2-(4-carbamimidoylbenzoyl)imino-4-ethyl-3-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate
CID 67724015
methyl 4-[[amino-[4-[[3-cyclopropyl-5-[(3-methoxy-3-oxopropyl)carbamoyl]-4-methyl-1,3-thiazolidin-2-ylidene]carbamoyl]phenyl]methylidene]amino]butanoate
CID 67682129
methyl 3-[[2-(4-carbamothioylbenzoyl)imino-3-cyclopropyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate
CID 54544555
benzyl 3-[[2-(4-carbamothioylbenzoyl)imino-3,4-dimethyl-1,3-thiazolidine-5-carbonyl]amino]propanoate
CID 54282731
acetic acid;methyl 3-[[2-(4-carbamimidoylbenzoyl)imino-3-hexyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate
CID 70278950
3-[[2-[4-[N'-(2-carboxyethyl)carbamimidoyl]benzoyl]imino-3-cyclohexyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoic acid
CID 67682095
3-[[2-[4-[N'-(4-cyclohexyloxy-4-oxobutyl)carbamimidoyl]benzoyl]imino-3-cyclopropyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoic acid
CID 67682103
acetic acid;pyridin-2-ylmethyl 3-[[3-butyl-2-(4-carbamimidoylbenzoyl)imino-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate
CID 70277304
3-[[2-[4-[N'-(4-cyclohexyloxy-4-oxobutyl)carbamimidoyl]benzoyl]imino-4-methyl-3-(2-phenylethyl)-1,3-thiazolidine-5-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 67682088
methyl 3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111063902
methyl 3-[[(3S)-1-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 57203886
methyl 3-[[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]propanoate
CID 87503188

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3,4-dimethyl-2-[4-(N'-methylcarbamimidoyl)benzoyl]imino-1,3-thiazolidine-5-carbonyl]amino]propanoate;hydroiodide?
The IUPAC name of methyl 3-[[3,4-dimethyl-2-[4-(N'-methylcarbamimidoyl)benzoyl]imino-1,3-thiazolidine-5-carbonyl]amino]propanoate;hydroiodide (CID 70277144) is methyl 3-[[3,4-dimethyl-2-[4-(N'-methylcarbamimidoyl)benzoyl]imino-1,3-thiazolidine-5-carbonyl]amino]propanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[3,4-dimethyl-2-[4-(N'-methylcarbamimidoyl)benzoyl]imino-1,3-thiazolidine-5-carbonyl]amino]propanoate;hydroiodide?
The canonical SMILES for methyl 3-[[3,4-dimethyl-2-[4-(N'-methylcarbamimidoyl)benzoyl]imino-1,3-thiazolidine-5-carbonyl]amino]propanoate;hydroiodide is C/N=C(\N)c1ccc(C(=O)/N=C2/SC(C(=O)NCCC(=O)OC)C(C)N2C)cc1.I.
What is the InChIKey of methyl 3-[[3,4-dimethyl-2-[4-(N'-methylcarbamimidoyl)benzoyl]imino-1,3-thiazolidine-5-carbonyl]amino]propanoate;hydroiodide?
The InChIKey is CMZKJYWKNPJGJM-IMPZXOFZSA-N. The full InChI is InChI=1S/C19H25N5O4S.HI/c1-11-15(18(27)22-10-9-14(25)28-4)29-19(24(11)3)23-17(26)13-7-5-12(6-8-13)16(20)21-2;/h5-8,11,15H,9-10H2,1-4H3,(H2,20,21)(H,22,27);1H/b23-19+;.
What are the key properties of methyl 3-[[3,4-dimethyl-2-[4-(N'-methylcarbamimidoyl)benzoyl]imino-1,3-thiazolidine-5-carbonyl]amino]propanoate;hydroiodide?
methyl 3-[[3,4-dimethyl-2-[4-(N'-methylcarbamimidoyl)benzoyl]imino-1,3-thiazolidine-5-carbonyl]amino]propanoate;hydroiodide has a molecular weight of 547.42 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3,4-dimethyl-2-[4-(N'-methylcarbamimidoyl)benzoyl]imino-1,3-thiazolidine-5-carbonyl]amino]propanoate;hydroiodide is sourced from PubChem (CID 70277144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).