4-[[2-butyl-5-[(Z)-[2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid

C24H24N4O4S — CID 10004646

IUPAC4-[[2-butyl-5-[(Z)-[2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid
SMILESCCCCc1ncc(/C=C2/C(=O)NC(=O)N2Cc2cccs2)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H24N4O4S/c1-2-3-6-21-25-13-18(27(21)14-16-7-9-17(10-8-16)23(30)31)12-20-22(29)26-24(32)28(20)15-19-5-4-11-33-19/h4-5,7-13H,2-3,6,14-15H2,1H3,(H,30,31)(H,26,29,32)/b20-12-
InChIKeyREEAQOCYIOBPQU-NDENLUEZSA-N
MW464.55 g/mol
LogP4.13
Rot. Bonds9

About 4-[[2-butyl-5-[(Z)-[2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid

4-[[2-butyl-5-[(Z)-[2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid (PubChem CID 10004646) has the molecular formula C24H24N4O4S and a molecular weight of 464.55 g/mol. Its IUPAC name is 4-[[2-butyl-5-[(Z)-[2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-butyl-5-[(Z)-[2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid
PubChem CID10004646
Molecular FormulaC24H24N4O4S
Molecular Weight464.55 g/mol
Exact Mass464.15
IUPAC Name4-[[2-butyl-5-[(Z)-[2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid
SMILESCCCCc1ncc(/C=C2/C(=O)NC(=O)N2Cc2cccs2)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H24N4O4S/c1-2-3-6-21-25-13-18(27(21)14-16-7-9-17(10-8-16)23(30)31)12-20-22(29)26-24(32)28(20)15-19-5-4-11-33-19/h4-5,7-13H,2-3,6,14-15H2,1H3,(H,30,31)(H,26,29,32)/b20-12-
InChIKeyREEAQOCYIOBPQU-NDENLUEZSA-N
XLogP4.13
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-[2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-butyl-5-[(Z)-[2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid (CID 10004646) is 4-[[2-butyl-5-[(Z)-[2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-butyl-5-[(Z)-[2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-butyl-5-[(Z)-[2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid is CCCCc1ncc(/C=C2/C(=O)NC(=O)N2Cc2cccs2)n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-butyl-5-[(Z)-[2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid?
The InChIKey is REEAQOCYIOBPQU-NDENLUEZSA-N. The full InChI is InChI=1S/C24H24N4O4S/c1-2-3-6-21-25-13-18(27(21)14-16-7-9-17(10-8-16)23(30)31)12-20-22(29)26-24(32)28(20)15-19-5-4-11-33-19/h4-5,7-13H,2-3,6,14-15H2,1H3,(H,30,31)(H,26,29,32)/b20-12-.
What are the key properties of 4-[[2-butyl-5-[(Z)-[2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid?
4-[[2-butyl-5-[(Z)-[2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid has a molecular weight of 464.55 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-butyl-5-[(Z)-[2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 10004646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).