methyl 4-[[2-butyl-5-[(Z)-[1-hexyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate

C31H39N5O4S — CID 10257584

IUPACmethyl 4-[[2-butyl-5-[(Z)-[1-hexyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
SMILESCCCCCCN1C(=O)/C(=C/c2cnc(CCCC)n2Cc2ccc(C(=O)OC)cc2)N(Cc2csc(C)n2)C1=O
InChIInChI=1S/C31H39N5O4S/c1-5-7-9-10-16-34-29(37)27(36(31(34)39)20-25-21-41-22(3)33-25)17-26-18-32-28(11-8-6-2)35(26)19-23-12-14-24(15-13-23)30(38)40-4/h12-15,17-18,21H,5-11,16,19-20H2,1-4H3/b27-17-
InChIKeyCPWUXZUEKSCXQA-PKAZHMFMSA-N
MW577.75 g/mol
LogP6.21
Rot. Bonds14

About methyl 4-[[2-butyl-5-[(Z)-[1-hexyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate

methyl 4-[[2-butyl-5-[(Z)-[1-hexyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate (PubChem CID 10257584) has the molecular formula C31H39N5O4S and a molecular weight of 577.75 g/mol. Its IUPAC name is methyl 4-[[2-butyl-5-[(Z)-[1-hexyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-butyl-5-[(Z)-[1-hexyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
PubChem CID10257584
Molecular FormulaC31H39N5O4S
Molecular Weight577.75 g/mol
Exact Mass577.27
IUPAC Namemethyl 4-[[2-butyl-5-[(Z)-[1-hexyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
SMILESCCCCCCN1C(=O)/C(=C/c2cnc(CCCC)n2Cc2ccc(C(=O)OC)cc2)N(Cc2csc(C)n2)C1=O
InChIInChI=1S/C31H39N5O4S/c1-5-7-9-10-16-34-29(37)27(36(31(34)39)20-25-21-41-22(3)33-25)17-26-18-32-28(11-8-6-2)35(26)19-23-12-14-24(15-13-23)30(38)40-4/h12-15,17-18,21H,5-11,16,19-20H2,1-4H3/b27-17-
InChIKeyCPWUXZUEKSCXQA-PKAZHMFMSA-N
XLogP6.21
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.75
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[[2-butyl-5-[(Z)-[1-hexyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-butyl-5-[(Z)-[1-hexyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[2-butyl-5-[(Z)-[1-hexyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate (CID 10257584) is methyl 4-[[2-butyl-5-[(Z)-[1-hexyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-butyl-5-[(Z)-[1-hexyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-butyl-5-[(Z)-[1-hexyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate is CCCCCCN1C(=O)/C(=C/c2cnc(CCCC)n2Cc2ccc(C(=O)OC)cc2)N(Cc2csc(C)n2)C1=O.
What is the InChIKey of methyl 4-[[2-butyl-5-[(Z)-[1-hexyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?
The InChIKey is CPWUXZUEKSCXQA-PKAZHMFMSA-N. The full InChI is InChI=1S/C31H39N5O4S/c1-5-7-9-10-16-34-29(37)27(36(31(34)39)20-25-21-41-22(3)33-25)17-26-18-32-28(11-8-6-2)35(26)19-23-12-14-24(15-13-23)30(38)40-4/h12-15,17-18,21H,5-11,16,19-20H2,1-4H3/b27-17-.
What are the key properties of methyl 4-[[2-butyl-5-[(Z)-[1-hexyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?
methyl 4-[[2-butyl-5-[(Z)-[1-hexyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate has a molecular weight of 577.75 g/mol, XLogP of 6.21, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-butyl-5-[(Z)-[1-hexyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 10257584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).