butyl 4-[[2-(2-carbamimidoylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoate

C17H21N5O4S — CID 154777176

IUPACbutyl 4-[[2-(2-carbamimidoylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoate
SMILES[H]/N=C(\N)N=C1NC(=O)C(CC(=O)Nc2ccc(C(=O)OCCCC)cc2)S1
InChIInChI=1S/C17H21N5O4S/c1-2-3-8-26-15(25)10-4-6-11(7-5-10)20-13(23)9-12-14(24)21-17(27-12)22-16(18)19/h4-7,12H,2-3,8-9H2,1H3,(H,20,23)(H4,18,19,21,22,24)
InChIKeyUWZLAPJSIPJSOB-UHFFFAOYSA-N
MW391.45 g/mol
LogP1.45
Rot. Bonds7

About butyl 4-[[2-(2-carbamimidoylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoate

butyl 4-[[2-(2-carbamimidoylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoate (PubChem CID 154777176) has the molecular formula C17H21N5O4S and a molecular weight of 391.45 g/mol. Its IUPAC name is butyl 4-[[2-(2-carbamimidoylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-(2-carbamimidoylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoate
PubChem CID154777176
Molecular FormulaC17H21N5O4S
Molecular Weight391.45 g/mol
Exact Mass391.13
IUPAC Namebutyl 4-[[2-(2-carbamimidoylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoate
SMILES[H]/N=C(\N)N=C1NC(=O)C(CC(=O)Nc2ccc(C(=O)OCCCC)cc2)S1
InChIInChI=1S/C17H21N5O4S/c1-2-3-8-26-15(25)10-4-6-11(7-5-10)20-13(23)9-12-14(24)21-17(27-12)22-16(18)19/h4-7,12H,2-3,8-9H2,1H3,(H,20,23)(H4,18,19,21,22,24)
InChIKeyUWZLAPJSIPJSOB-UHFFFAOYSA-N
XLogP1.45
TPSA146.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-(2-carbamimidoylimino-4-oxo-1,3-thiazolidin-5-yl)acetamide
CID 154777200
ethyl 4-[[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 1247940
ethyl 4-[[2-[(5S)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 135689425
2-[(5R)-2-butylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 135691792
N-(4-bromophenyl)-2-[(5R)-2-butylimino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135691786
N-(4-butoxyphenyl)-2-[(5R)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetamide
CID 135764192
ethyl 4-[[2-[4-oxo-2-[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 146674430
ethyl 4-[[2-[(2E)-4-oxo-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 135707092
2-(2-carbamimidoylimino-4-oxo-1,3-thiazolidin-5-yl)-N-naphthalen-1-ylacetamide
CID 154777202
2-[(2Z,5R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-hexoxyphenyl)acetamide
CID 135957722
ethyl (3S,6R)-6-[2-(4-butoxycarbonylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41475292
ethyl 4-[[2-[(2E)-2-[(E)-(4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 135659487

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-(2-carbamimidoylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-(2-carbamimidoylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoate (CID 154777176) is butyl 4-[[2-(2-carbamimidoylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-(2-carbamimidoylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-(2-carbamimidoylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoate is [H]/N=C(\N)N=C1NC(=O)C(CC(=O)Nc2ccc(C(=O)OCCCC)cc2)S1.
What is the InChIKey of butyl 4-[[2-(2-carbamimidoylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoate?
The InChIKey is UWZLAPJSIPJSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4S/c1-2-3-8-26-15(25)10-4-6-11(7-5-10)20-13(23)9-12-14(24)21-17(27-12)22-16(18)19/h4-7,12H,2-3,8-9H2,1H3,(H,20,23)(H4,18,19,21,22,24).
What are the key properties of butyl 4-[[2-(2-carbamimidoylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoate?
butyl 4-[[2-(2-carbamimidoylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoate has a molecular weight of 391.45 g/mol, XLogP of 1.45, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-(2-carbamimidoylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoate is sourced from PubChem (CID 154777176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).