dodecyl 2-[(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-cyanomethyl]thieno[2,3-d][1,3]thiazole-5-carboxylate

C31H38N4O5S2 — CID 23566106

IUPACdodecyl 2-[(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-cyanomethyl]thieno[2,3-d][1,3]thiazole-5-carboxylate
SMILESCCCCCCCCCCCCOC(=O)c1cc2sc(C(C#N)N3C(=O)C(OC)N(Cc4ccccc4)C3=O)nc2s1
InChIInChI=1S/C31H38N4O5S2/c1-3-4-5-6-7-8-9-10-11-15-18-40-30(37)25-19-24-27(42-25)33-26(41-24)23(20-32)35-28(36)29(39-2)34(31(35)38)21-22-16-13-12-14-17-22/h12-14,16-17,19,23,29H,3-11,15,18,21H2,1-2H3
InChIKeyWJCNXRKMRJKAIB-UHFFFAOYSA-N
MW610.80 g/mol
LogP7.44
Rot. Bonds17

About dodecyl 2-[(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-cyanomethyl]thieno[2,3-d][1,3]thiazole-5-carboxylate

dodecyl 2-[(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-cyanomethyl]thieno[2,3-d][1,3]thiazole-5-carboxylate (PubChem CID 23566106) has the molecular formula C31H38N4O5S2 and a molecular weight of 610.80 g/mol. Its IUPAC name is dodecyl 2-[(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-cyanomethyl]thieno[2,3-d][1,3]thiazole-5-carboxylate.

Molecular Properties

Compound Namedodecyl 2-[(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-cyanomethyl]thieno[2,3-d][1,3]thiazole-5-carboxylate
PubChem CID23566106
Molecular FormulaC31H38N4O5S2
Molecular Weight610.80 g/mol
Exact Mass610.23
IUPAC Namedodecyl 2-[(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-cyanomethyl]thieno[2,3-d][1,3]thiazole-5-carboxylate
SMILESCCCCCCCCCCCCOC(=O)c1cc2sc(C(C#N)N3C(=O)C(OC)N(Cc4ccccc4)C3=O)nc2s1
InChIInChI=1S/C31H38N4O5S2/c1-3-4-5-6-7-8-9-10-11-15-18-40-30(37)25-19-24-27(42-25)33-26(41-24)23(20-32)35-28(36)29(39-2)34(31(35)38)21-22-16-13-12-14-17-22/h12-14,16-17,19,23,29H,3-11,15,18,21H2,1-2H3
InChIKeyWJCNXRKMRJKAIB-UHFFFAOYSA-N
XLogP7.44
TPSA112.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.80
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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CID 574115
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Frequently Asked Questions

What is the IUPAC name of dodecyl 2-[(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-cyanomethyl]thieno[2,3-d][1,3]thiazole-5-carboxylate?
The IUPAC name of dodecyl 2-[(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-cyanomethyl]thieno[2,3-d][1,3]thiazole-5-carboxylate (CID 23566106) is dodecyl 2-[(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-cyanomethyl]thieno[2,3-d][1,3]thiazole-5-carboxylate.
What is the SMILES notation for dodecyl 2-[(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-cyanomethyl]thieno[2,3-d][1,3]thiazole-5-carboxylate?
The canonical SMILES for dodecyl 2-[(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-cyanomethyl]thieno[2,3-d][1,3]thiazole-5-carboxylate is CCCCCCCCCCCCOC(=O)c1cc2sc(C(C#N)N3C(=O)C(OC)N(Cc4ccccc4)C3=O)nc2s1.
What is the InChIKey of dodecyl 2-[(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-cyanomethyl]thieno[2,3-d][1,3]thiazole-5-carboxylate?
The InChIKey is WJCNXRKMRJKAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O5S2/c1-3-4-5-6-7-8-9-10-11-15-18-40-30(37)25-19-24-27(42-25)33-26(41-24)23(20-32)35-28(36)29(39-2)34(31(35)38)21-22-16-13-12-14-17-22/h12-14,16-17,19,23,29H,3-11,15,18,21H2,1-2H3.
What are the key properties of dodecyl 2-[(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-cyanomethyl]thieno[2,3-d][1,3]thiazole-5-carboxylate?
dodecyl 2-[(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-cyanomethyl]thieno[2,3-d][1,3]thiazole-5-carboxylate has a molecular weight of 610.80 g/mol, XLogP of 7.44, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-[(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-cyanomethyl]thieno[2,3-d][1,3]thiazole-5-carboxylate is sourced from PubChem (CID 23566106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).