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

C27H31N5O5S — CID 10482340

IUPACmethyl 4-[[2-butyl-5-[(Z)-[1-(methoxymethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
SMILESCCCCc1ncc(/C=C2/C(=O)N(COC)C(=O)N2Cc2csc(C)n2)n1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C27H31N5O5S/c1-5-6-7-24-28-13-22(30(24)14-19-8-10-20(11-9-19)26(34)37-4)12-23-25(33)32(17-36-3)27(35)31(23)15-21-16-38-18(2)29-21/h8-13,16H,5-7,14-15,17H2,1-4H3/b23-12-
InChIKeyAPFZDDCRSZUWSL-FMCGGJTJSA-N
MW537.64 g/mol
LogP4.23
Rot. Bonds11

About methyl 4-[[2-butyl-5-[(Z)-[1-(methoxymethyl)-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-(methoxymethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate (PubChem CID 10482340) has the molecular formula C27H31N5O5S and a molecular weight of 537.64 g/mol. Its IUPAC name is methyl 4-[[2-butyl-5-[(Z)-[1-(methoxymethyl)-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-(methoxymethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
PubChem CID10482340
Molecular FormulaC27H31N5O5S
Molecular Weight537.64 g/mol
Exact Mass537.20
IUPAC Namemethyl 4-[[2-butyl-5-[(Z)-[1-(methoxymethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
SMILESCCCCc1ncc(/C=C2/C(=O)N(COC)C(=O)N2Cc2csc(C)n2)n1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C27H31N5O5S/c1-5-6-7-24-28-13-22(30(24)14-19-8-10-20(11-9-19)26(34)37-4)12-23-25(33)32(17-36-3)27(35)31(23)15-21-16-38-18(2)29-21/h8-13,16H,5-7,14-15,17H2,1-4H3/b23-12-
InChIKeyAPFZDDCRSZUWSL-FMCGGJTJSA-N
XLogP4.23
TPSA106.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.64
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-butyl-5-[(Z)-[1-(methoxymethyl)-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-(methoxymethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate (CID 10482340) is methyl 4-[[2-butyl-5-[(Z)-[1-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate is CCCCc1ncc(/C=C2/C(=O)N(COC)C(=O)N2Cc2csc(C)n2)n1Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[2-butyl-5-[(Z)-[1-(methoxymethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?
The InChIKey is APFZDDCRSZUWSL-FMCGGJTJSA-N. The full InChI is InChI=1S/C27H31N5O5S/c1-5-6-7-24-28-13-22(30(24)14-19-8-10-20(11-9-19)26(34)37-4)12-23-25(33)32(17-36-3)27(35)31(23)15-21-16-38-18(2)29-21/h8-13,16H,5-7,14-15,17H2,1-4H3/b23-12-.
What are the key properties of methyl 4-[[2-butyl-5-[(Z)-[1-(methoxymethyl)-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-(methoxymethyl)-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 537.64 g/mol, XLogP of 4.23, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-butyl-5-[(Z)-[1-(methoxymethyl)-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 10482340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).