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

C24H26N4O4S2 — CID 54282731

IUPACbenzyl 3-[[2-(4-carbamothioylbenzoyl)imino-3,4-dimethyl-1,3-thiazolidine-5-carbonyl]amino]propanoate
SMILESCC1C(C(=O)NCCC(=O)OCc2ccccc2)S/C(=N/C(=O)c2ccc(C(N)=S)cc2)N1C
InChIInChI=1S/C24H26N4O4S2/c1-15-20(23(31)26-13-12-19(29)32-14-16-6-4-3-5-7-16)34-24(28(15)2)27-22(30)18-10-8-17(9-11-18)21(25)33/h3-11,15,20H,12-14H2,1-2H3,(H2,25,33)(H,26,31)/b27-24+
InChIKeyRRYBQXOPQTYUCK-SOYKGTTHSA-N
MW498.63 g/mol
LogP2.50
Rot. Bonds8

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

benzyl 3-[[2-(4-carbamothioylbenzoyl)imino-3,4-dimethyl-1,3-thiazolidine-5-carbonyl]amino]propanoate (PubChem CID 54282731) has the molecular formula C24H26N4O4S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is benzyl 3-[[2-(4-carbamothioylbenzoyl)imino-3,4-dimethyl-1,3-thiazolidine-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl 3-[[2-(4-carbamothioylbenzoyl)imino-3,4-dimethyl-1,3-thiazolidine-5-carbonyl]amino]propanoate
PubChem CID54282731
Molecular FormulaC24H26N4O4S2
Molecular Weight498.63 g/mol
Exact Mass498.14
IUPAC Namebenzyl 3-[[2-(4-carbamothioylbenzoyl)imino-3,4-dimethyl-1,3-thiazolidine-5-carbonyl]amino]propanoate
SMILESCC1C(C(=O)NCCC(=O)OCc2ccccc2)S/C(=N/C(=O)c2ccc(C(N)=S)cc2)N1C
InChIInChI=1S/C24H26N4O4S2/c1-15-20(23(31)26-13-12-19(29)32-14-16-6-4-3-5-7-16)34-24(28(15)2)27-22(30)18-10-8-17(9-11-18)21(25)33/h3-11,15,20H,12-14H2,1-2H3,(H2,25,33)(H,26,31)/b27-24+
InChIKeyRRYBQXOPQTYUCK-SOYKGTTHSA-N
XLogP2.50
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 52.50
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'}

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Related Compounds

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 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
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
benzyl 3-[[(3R)-pyrrolidine-3-carbonyl]amino]propanoate
CID 54157501
benzyl 3-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl]amino]propanoate
CID 59404507
benzyl 3-[3-(pyrrolidine-2-carbonylamino)propanoylamino]propanoate
CID 129137633
benzyl 3-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoate;hydrochloride
CID 69462227
benzyl 5-[(N'-propylcarbamimidoyl)amino]pentanoate;hydroiodide
CID 110028931
methyl 3-[[2-(4-carbamothioylphenyl)acetyl]amino]propanoate
CID 63591392
benzyl 3-[(3-amino-2-phenylpropanoyl)amino]propanoate
CID 54506547
benzyl 3-[[1-[2-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]acetyl]piperidine-3-carbonyl]amino]propanoate
CID 19926176
benzyl 3-[(3-acetylsulfanyl-2,2-dimethylpropanoyl)amino]propanoate
CID 139605857

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[2-(4-carbamothioylbenzoyl)imino-3,4-dimethyl-1,3-thiazolidine-5-carbonyl]amino]propanoate?
The IUPAC name of benzyl 3-[[2-(4-carbamothioylbenzoyl)imino-3,4-dimethyl-1,3-thiazolidine-5-carbonyl]amino]propanoate (CID 54282731) is benzyl 3-[[2-(4-carbamothioylbenzoyl)imino-3,4-dimethyl-1,3-thiazolidine-5-carbonyl]amino]propanoate.
What is the SMILES notation for benzyl 3-[[2-(4-carbamothioylbenzoyl)imino-3,4-dimethyl-1,3-thiazolidine-5-carbonyl]amino]propanoate?
The canonical SMILES for benzyl 3-[[2-(4-carbamothioylbenzoyl)imino-3,4-dimethyl-1,3-thiazolidine-5-carbonyl]amino]propanoate is CC1C(C(=O)NCCC(=O)OCc2ccccc2)S/C(=N/C(=O)c2ccc(C(N)=S)cc2)N1C.
What is the InChIKey of benzyl 3-[[2-(4-carbamothioylbenzoyl)imino-3,4-dimethyl-1,3-thiazolidine-5-carbonyl]amino]propanoate?
The InChIKey is RRYBQXOPQTYUCK-SOYKGTTHSA-N. The full InChI is InChI=1S/C24H26N4O4S2/c1-15-20(23(31)26-13-12-19(29)32-14-16-6-4-3-5-7-16)34-24(28(15)2)27-22(30)18-10-8-17(9-11-18)21(25)33/h3-11,15,20H,12-14H2,1-2H3,(H2,25,33)(H,26,31)/b27-24+.
What are the key properties of benzyl 3-[[2-(4-carbamothioylbenzoyl)imino-3,4-dimethyl-1,3-thiazolidine-5-carbonyl]amino]propanoate?
benzyl 3-[[2-(4-carbamothioylbenzoyl)imino-3,4-dimethyl-1,3-thiazolidine-5-carbonyl]amino]propanoate has a molecular weight of 498.63 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[2-(4-carbamothioylbenzoyl)imino-3,4-dimethyl-1,3-thiazolidine-5-carbonyl]amino]propanoate is sourced from PubChem (CID 54282731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).