methyl 3-[[2-(4-carbamimidoylbenzoyl)imino-4-ethyl-3-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate

C19H25N5O4S — CID 67724015

IUPACmethyl 3-[[2-(4-carbamimidoylbenzoyl)imino-4-ethyl-3-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate
SMILES[H]/N=C(\N)c1ccc(C(=O)/N=C2/SC(C(=O)NCCC(=O)OC)C(CC)N2C)cc1
InChIInChI=1S/C19H25N5O4S/c1-4-13-15(18(27)22-10-9-14(25)28-3)29-19(24(13)2)23-17(26)12-7-5-11(6-8-12)16(20)21/h5-8,13,15H,4,9-10H2,1-3H3,(H3,20,21)(H,22,27)/b23-19+
InChIKeyRFLJEGUWRPXVCW-FCDQGJHFSA-N
MW419.51 g/mol
LogP0.97
Rot. Bonds7

About methyl 3-[[2-(4-carbamimidoylbenzoyl)imino-4-ethyl-3-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate

methyl 3-[[2-(4-carbamimidoylbenzoyl)imino-4-ethyl-3-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate (PubChem CID 67724015) has the molecular formula C19H25N5O4S and a molecular weight of 419.51 g/mol. Its IUPAC name is methyl 3-[[2-(4-carbamimidoylbenzoyl)imino-4-ethyl-3-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-carbamimidoylbenzoyl)imino-4-ethyl-3-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate
PubChem CID67724015
Molecular FormulaC19H25N5O4S
Molecular Weight419.51 g/mol
Exact Mass419.16
IUPAC Namemethyl 3-[[2-(4-carbamimidoylbenzoyl)imino-4-ethyl-3-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate
SMILES[H]/N=C(\N)c1ccc(C(=O)/N=C2/SC(C(=O)NCCC(=O)OC)C(CC)N2C)cc1
InChIInChI=1S/C19H25N5O4S/c1-4-13-15(18(27)22-10-9-14(25)28-3)29-19(24(13)2)23-17(26)12-7-5-11(6-8-12)16(20)21/h5-8,13,15H,4,9-10H2,1-3H3,(H3,20,21)(H,22,27)/b23-19+
InChIKeyRFLJEGUWRPXVCW-FCDQGJHFSA-N
XLogP0.97
TPSA137.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;methyl 3-[[2-(4-carbamimidoylbenzoyl)imino-3-hexyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate
CID 70278950
methyl 3-[[3,4-dimethyl-2-[4-(N'-methylcarbamimidoyl)benzoyl]imino-1,3-thiazolidine-5-carbonyl]amino]propanoate;hydroiodide
CID 70277144
methyl 3-[[2-(4-carbamothioylbenzoyl)imino-3-cyclopropyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate
CID 54544555
acetic acid;pyridin-2-ylmethyl 3-[[3-butyl-2-(4-carbamimidoylbenzoyl)imino-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate
CID 70277304
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
(4-carbamimidoylphenyl) 2-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 155681211
methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride
CID 19376397
methyl 4-[[1-(4-carbamimidoylphenyl)piperidine-4-carbonyl]amino]butanoate;dihydrochloride
CID 19391280
methyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 54526275
methyl 3-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]propanoate
CID 19419543
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
methyl 3-[[6-amino-8-(4-carbamimidoylphenyl)-7-methylpurine-2-carbonyl]amino]propanoate
CID 19921303

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-carbamimidoylbenzoyl)imino-4-ethyl-3-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[2-(4-carbamimidoylbenzoyl)imino-4-ethyl-3-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate (CID 67724015) is methyl 3-[[2-(4-carbamimidoylbenzoyl)imino-4-ethyl-3-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[2-(4-carbamimidoylbenzoyl)imino-4-ethyl-3-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[2-(4-carbamimidoylbenzoyl)imino-4-ethyl-3-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate is [H]/N=C(\N)c1ccc(C(=O)/N=C2/SC(C(=O)NCCC(=O)OC)C(CC)N2C)cc1.
What is the InChIKey of methyl 3-[[2-(4-carbamimidoylbenzoyl)imino-4-ethyl-3-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate?
The InChIKey is RFLJEGUWRPXVCW-FCDQGJHFSA-N. The full InChI is InChI=1S/C19H25N5O4S/c1-4-13-15(18(27)22-10-9-14(25)28-3)29-19(24(13)2)23-17(26)12-7-5-11(6-8-12)16(20)21/h5-8,13,15H,4,9-10H2,1-3H3,(H3,20,21)(H,22,27)/b23-19+.
What are the key properties of methyl 3-[[2-(4-carbamimidoylbenzoyl)imino-4-ethyl-3-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate?
methyl 3-[[2-(4-carbamimidoylbenzoyl)imino-4-ethyl-3-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate has a molecular weight of 419.51 g/mol, XLogP of 0.97, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-carbamimidoylbenzoyl)imino-4-ethyl-3-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate is sourced from PubChem (CID 67724015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).