methyl 2-[[3-(2-cyanophenyl)-2-[4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-1,3-thiazole-4-carboxylate

C27H25N5O7S — CID 76839231

IUPACmethyl 2-[[3-(2-cyanophenyl)-2-[4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-1,3-thiazole-4-carboxylate
SMILESCOCCOc1ccc(C2NC(=O)N(C(Cc3ccccc3C#N)C(=O)Nc3nc(C(=O)OC)cs3)C2=O)cc1
InChIInChI=1S/C27H25N5O7S/c1-37-11-12-39-19-9-7-16(8-10-19)22-24(34)32(27(36)30-22)21(13-17-5-3-4-6-18(17)14-28)23(33)31-26-29-20(15-40-26)25(35)38-2/h3-10,15,21-22H,11-13H2,1-2H3,(H,30,36)(H,29,31,33)
InChIKeyRPZWIMLJWKXSMW-UHFFFAOYSA-N
MW563.59 g/mol
LogP2.67
Rot. Bonds11

About methyl 2-[[3-(2-cyanophenyl)-2-[4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-1,3-thiazole-4-carboxylate

methyl 2-[[3-(2-cyanophenyl)-2-[4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 76839231) has the molecular formula C27H25N5O7S and a molecular weight of 563.59 g/mol. Its IUPAC name is methyl 2-[[3-(2-cyanophenyl)-2-[4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-(2-cyanophenyl)-2-[4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID76839231
Molecular FormulaC27H25N5O7S
Molecular Weight563.59 g/mol
Exact Mass563.15
IUPAC Namemethyl 2-[[3-(2-cyanophenyl)-2-[4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-1,3-thiazole-4-carboxylate
SMILESCOCCOc1ccc(C2NC(=O)N(C(Cc3ccccc3C#N)C(=O)Nc3nc(C(=O)OC)cs3)C2=O)cc1
InChIInChI=1S/C27H25N5O7S/c1-37-11-12-39-19-9-7-16(8-10-19)22-24(34)32(27(36)30-22)21(13-17-5-3-4-6-18(17)14-28)23(33)31-26-29-20(15-40-26)25(35)38-2/h3-10,15,21-22H,11-13H2,1-2H3,(H,30,36)(H,29,31,33)
InChIKeyRPZWIMLJWKXSMW-UHFFFAOYSA-N
XLogP2.67
TPSA159.95 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.59
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2-[[3-(2-cyanophenyl)-2-[4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(2-cyanophenyl)-2-[4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[3-(2-cyanophenyl)-2-[4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-1,3-thiazole-4-carboxylate (CID 76839231) is methyl 2-[[3-(2-cyanophenyl)-2-[4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[3-(2-cyanophenyl)-2-[4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[3-(2-cyanophenyl)-2-[4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-1,3-thiazole-4-carboxylate is COCCOc1ccc(C2NC(=O)N(C(Cc3ccccc3C#N)C(=O)Nc3nc(C(=O)OC)cs3)C2=O)cc1.
What is the InChIKey of methyl 2-[[3-(2-cyanophenyl)-2-[4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is RPZWIMLJWKXSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O7S/c1-37-11-12-39-19-9-7-16(8-10-19)22-24(34)32(27(36)30-22)21(13-17-5-3-4-6-18(17)14-28)23(33)31-26-29-20(15-40-26)25(35)38-2/h3-10,15,21-22H,11-13H2,1-2H3,(H,30,36)(H,29,31,33).
What are the key properties of methyl 2-[[3-(2-cyanophenyl)-2-[4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-1,3-thiazole-4-carboxylate?
methyl 2-[[3-(2-cyanophenyl)-2-[4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 563.59 g/mol, XLogP of 2.67, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(2-cyanophenyl)-2-[4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 76839231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).