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]benzoic acid

C26H29N5O5S — CID 19086221

IUPAC4-[[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]benzoic acid
SMILESCCCCc1ncc(/C=C2/C(=O)N(COC)C(=O)N2Cc2csc(C)n2)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H29N5O5S/c1-4-5-6-23-27-12-21(29(23)13-18-7-9-19(10-8-18)25(33)34)11-22-24(32)31(16-36-3)26(35)30(22)14-20-15-37-17(2)28-20/h7-12,15H,4-6,13-14,16H2,1-3H3,(H,33,34)/b22-11-
InChIKeyJSNCDJFVPODJSC-JJFYIABZSA-N
MW523.62 g/mol
LogP4.15
Rot. Bonds11

About 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]benzoic acid

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]benzoic acid (PubChem CID 19086221) has the molecular formula C26H29N5O5S and a molecular weight of 523.62 g/mol. Its IUPAC name is 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]benzoic acid.

Molecular Properties

Compound Name4-[[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]benzoic acid
PubChem CID19086221
Molecular FormulaC26H29N5O5S
Molecular Weight523.62 g/mol
Exact Mass523.19
IUPAC Name4-[[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]benzoic acid
SMILESCCCCc1ncc(/C=C2/C(=O)N(COC)C(=O)N2Cc2csc(C)n2)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H29N5O5S/c1-4-5-6-23-27-12-21(29(23)13-18-7-9-19(10-8-18)25(33)34)11-22-24(32)31(16-36-3)26(35)30(22)14-20-15-37-17(2)28-20/h7-12,15H,4-6,13-14,16H2,1-3H3,(H,33,34)/b22-11-
InChIKeyJSNCDJFVPODJSC-JJFYIABZSA-N
XLogP4.15
TPSA117.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.62
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 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]benzoic acid?
The IUPAC name of 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]benzoic acid (CID 19086221) is 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]benzoic acid.
What is the SMILES notation for 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]benzoic acid?
The canonical SMILES for 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]benzoic acid is CCCCc1ncc(/C=C2/C(=O)N(COC)C(=O)N2Cc2csc(C)n2)n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 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]benzoic acid?
The InChIKey is JSNCDJFVPODJSC-JJFYIABZSA-N. The full InChI is InChI=1S/C26H29N5O5S/c1-4-5-6-23-27-12-21(29(23)13-18-7-9-19(10-8-18)25(33)34)11-22-24(32)31(16-36-3)26(35)30(22)14-20-15-37-17(2)28-20/h7-12,15H,4-6,13-14,16H2,1-3H3,(H,33,34)/b22-11-.
What are the key properties of 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]benzoic acid?
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]benzoic acid has a molecular weight of 523.62 g/mol, XLogP of 4.15, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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]benzoic acid is sourced from PubChem (CID 19086221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).