methyl 4-(4-formylphenyl)-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-1,3-thiazole-5-carboxylate

C25H23N3O6S — CID 89108183

IUPACmethyl 4-(4-formylphenyl)-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)nc1-c1ccc(C=O)cc1
InChIInChI=1S/C25H23N3O6S/c1-33-23(31)21-20(18-11-9-16(14-29)10-12-18)26-24(35-21)27-22(30)19-8-5-13-28(19)25(32)34-15-17-6-3-2-4-7-17/h2-4,6-7,9-12,14,19H,5,8,13,15H2,1H3,(H,26,27,30)/t19-/m0/s1
InChIKeyVYYFVJMKRLPFMX-IBGZPJMESA-N
MW493.54 g/mol
LogP4.15
Rot. Bonds7

About methyl 4-(4-formylphenyl)-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-1,3-thiazole-5-carboxylate

methyl 4-(4-formylphenyl)-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 89108183) has the molecular formula C25H23N3O6S and a molecular weight of 493.54 g/mol. Its IUPAC name is methyl 4-(4-formylphenyl)-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-formylphenyl)-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID89108183
Molecular FormulaC25H23N3O6S
Molecular Weight493.54 g/mol
Exact Mass493.13
IUPAC Namemethyl 4-(4-formylphenyl)-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)nc1-c1ccc(C=O)cc1
InChIInChI=1S/C25H23N3O6S/c1-33-23(31)21-20(18-11-9-16(14-29)10-12-18)26-24(35-21)27-22(30)19-8-5-13-28(19)25(32)34-15-17-6-3-2-4-7-17/h2-4,6-7,9-12,14,19H,5,8,13,15H2,1H3,(H,26,27,30)/t19-/m0/s1
InChIKeyVYYFVJMKRLPFMX-IBGZPJMESA-N
XLogP4.15
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-(4-formylphenyl)-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

methyl 4-[4-(cyclopropylcarbamoyl)phenyl]-2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]-1,3-thiazole-5-carboxylate
CID 74316690
CID 89352683
CID 89352683
benzyl 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 76582831
benzyl 2-[[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 68524620
benzyl (2R)-2-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 24739662
benzyl 2-[[5-[4-(cyclopentanecarbonylamino)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 76582841
N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-1-butanoylpyrrolidine-2-carboxamide
CID 112845098
benzyl 2-[[4-[4-(ethylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 76582822
benzyl 2-[[5-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 76582846
N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-(2-cyclopentylacetyl)piperidine-2-carboxamide
CID 76552217
benzyl (2S)-2-[[4-[3-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 58533215
benzyl 2-[(4-hydroxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 84577175

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-formylphenyl)-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-(4-formylphenyl)-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-1,3-thiazole-5-carboxylate (CID 89108183) is methyl 4-(4-formylphenyl)-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-(4-formylphenyl)-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-(4-formylphenyl)-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)nc1-c1ccc(C=O)cc1.
What is the InChIKey of methyl 4-(4-formylphenyl)-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is VYYFVJMKRLPFMX-IBGZPJMESA-N. The full InChI is InChI=1S/C25H23N3O6S/c1-33-23(31)21-20(18-11-9-16(14-29)10-12-18)26-24(35-21)27-22(30)19-8-5-13-28(19)25(32)34-15-17-6-3-2-4-7-17/h2-4,6-7,9-12,14,19H,5,8,13,15H2,1H3,(H,26,27,30)/t19-/m0/s1.
What are the key properties of methyl 4-(4-formylphenyl)-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-1,3-thiazole-5-carboxylate?
methyl 4-(4-formylphenyl)-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 493.54 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-formylphenyl)-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 89108183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).