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

C20H24N4O4S2 — CID 54544555

IUPACmethyl 3-[[2-(4-carbamothioylbenzoyl)imino-3-cyclopropyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)C1S/C(=N\C(=O)c2ccc(C(N)=S)cc2)N(C2CC2)C1C
InChIInChI=1S/C20H24N4O4S2/c1-11-16(19(27)22-10-9-15(25)28-2)30-20(24(11)14-7-8-14)23-18(26)13-5-3-12(4-6-13)17(21)29/h3-6,11,14,16H,7-10H2,1-2H3,(H2,21,29)(H,22,27)/b23-20-
InChIKeyZFPPMSDQIRQRDO-ATJXCDBQSA-N
MW448.57 g/mol
LogP1.46
Rot. Bonds7

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

methyl 3-[[2-(4-carbamothioylbenzoyl)imino-3-cyclopropyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate (PubChem CID 54544555) has the molecular formula C20H24N4O4S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is methyl 3-[[2-(4-carbamothioylbenzoyl)imino-3-cyclopropyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-carbamothioylbenzoyl)imino-3-cyclopropyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate
PubChem CID54544555
Molecular FormulaC20H24N4O4S2
Molecular Weight448.57 g/mol
Exact Mass448.12
IUPAC Namemethyl 3-[[2-(4-carbamothioylbenzoyl)imino-3-cyclopropyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)C1S/C(=N\C(=O)c2ccc(C(N)=S)cc2)N(C2CC2)C1C
InChIInChI=1S/C20H24N4O4S2/c1-11-16(19(27)22-10-9-15(25)28-2)30-20(24(11)14-7-8-14)23-18(26)13-5-3-12(4-6-13)17(21)29/h3-6,11,14,16H,7-10H2,1-2H3,(H2,21,29)(H,22,27)/b23-20-
InChIKeyZFPPMSDQIRQRDO-ATJXCDBQSA-N
XLogP1.46
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[[2-(4-carbamothioylbenzoyl)imino-3-cyclopropyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate with MolForge

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Related Compounds

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-[[3,4-dimethyl-2-[4-(N'-methylcarbamimidoyl)benzoyl]imino-1,3-thiazolidine-5-carbonyl]amino]propanoate;hydroiodide
CID 70277144
benzyl 3-[[2-(4-carbamothioylbenzoyl)imino-3,4-dimethyl-1,3-thiazolidine-5-carbonyl]amino]propanoate
CID 54282731
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
methyl 3-[[2-(4-carbamimidoylbenzoyl)imino-4-ethyl-3-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate
CID 67724015
acetic acid;methyl 3-[[2-(4-carbamimidoylbenzoyl)imino-3-hexyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate
CID 70278950
methyl 3-[[2-(4-carbamothioylphenyl)acetyl]amino]propanoate
CID 63591392
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-[[(2S,4S)-2-methyl-1,3-thiazolidine-4-carbonyl]amino]propanoate
CID 124581511
(4-carbamimidoylphenyl) 2-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 155681211

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-carbamothioylbenzoyl)imino-3-cyclopropyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[2-(4-carbamothioylbenzoyl)imino-3-cyclopropyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate (CID 54544555) is methyl 3-[[2-(4-carbamothioylbenzoyl)imino-3-cyclopropyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[2-(4-carbamothioylbenzoyl)imino-3-cyclopropyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[2-(4-carbamothioylbenzoyl)imino-3-cyclopropyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate is COC(=O)CCNC(=O)C1S/C(=N\C(=O)c2ccc(C(N)=S)cc2)N(C2CC2)C1C.
What is the InChIKey of methyl 3-[[2-(4-carbamothioylbenzoyl)imino-3-cyclopropyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate?
The InChIKey is ZFPPMSDQIRQRDO-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H24N4O4S2/c1-11-16(19(27)22-10-9-15(25)28-2)30-20(24(11)14-7-8-14)23-18(26)13-5-3-12(4-6-13)17(21)29/h3-6,11,14,16H,7-10H2,1-2H3,(H2,21,29)(H,22,27)/b23-20-.
What are the key properties of methyl 3-[[2-(4-carbamothioylbenzoyl)imino-3-cyclopropyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate?
methyl 3-[[2-(4-carbamothioylbenzoyl)imino-3-cyclopropyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate has a molecular weight of 448.57 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-carbamothioylbenzoyl)imino-3-cyclopropyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate is sourced from PubChem (CID 54544555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).