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

C28H33N5O4S — CID 10324870

IUPACmethyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(1,3-thiazol-4-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
SMILESCCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2cscn2)n1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C28H33N5O4S/c1-4-6-8-25-29-15-23(32(25)16-20-9-11-21(12-10-20)27(35)37-3)14-24-26(34)31(13-7-5-2)28(36)33(24)17-22-18-38-19-30-22/h9-12,14-15,18-19H,4-8,13,16-17H2,1-3H3/b24-14-
InChIKeyJCVFCEODVFBSJP-OYKKKHCWSA-N
MW535.67 g/mol
LogP5.12
Rot. Bonds12

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

methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(1,3-thiazol-4-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate (PubChem CID 10324870) has the molecular formula C28H33N5O4S and a molecular weight of 535.67 g/mol. Its IUPAC name is methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(1,3-thiazol-4-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(1,3-thiazol-4-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
PubChem CID10324870
Molecular FormulaC28H33N5O4S
Molecular Weight535.67 g/mol
Exact Mass535.23
IUPAC Namemethyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(1,3-thiazol-4-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
SMILESCCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2cscn2)n1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C28H33N5O4S/c1-4-6-8-25-29-15-23(32(25)16-20-9-11-21(12-10-20)27(35)37-3)14-24-26(34)31(13-7-5-2)28(36)33(24)17-22-18-38-19-30-22/h9-12,14-15,18-19H,4-8,13,16-17H2,1-3H3/b24-14-
InChIKeyJCVFCEODVFBSJP-OYKKKHCWSA-N
XLogP5.12
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.67
LogP ≤ 55.12
H-Bond Donors ≤ 50
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 methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(1,3-thiazol-4-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(1,3-thiazol-4-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate (CID 10324870) is methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(1,3-thiazol-4-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(1,3-thiazol-4-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(1,3-thiazol-4-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate is CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2cscn2)n1Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(1,3-thiazol-4-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?
The InChIKey is JCVFCEODVFBSJP-OYKKKHCWSA-N. The full InChI is InChI=1S/C28H33N5O4S/c1-4-6-8-25-29-15-23(32(25)16-20-9-11-21(12-10-20)27(35)37-3)14-24-26(34)31(13-7-5-2)28(36)33(24)17-22-18-38-19-30-22/h9-12,14-15,18-19H,4-8,13,16-17H2,1-3H3/b24-14-.
What are the key properties of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(1,3-thiazol-4-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?
methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(1,3-thiazol-4-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate has a molecular weight of 535.67 g/mol, XLogP of 5.12, 12 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-butyl-2,5-dioxo-3-(1,3-thiazol-4-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 10324870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).