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

C31H38N4O5S2 — CID 91504493

IUPACdodecyl 2-[(3-benzyl-5-hydroxy-4-methoxy-2-oxoimidazol-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/h12-14,16-17,19,23,36H,3-11,15,18,21H2,1-2H3
InChIKeyWBMAIHARQLHBFY-UHFFFAOYSA-N
MW610.80 g/mol
LogP7.27
Rot. Bonds17

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

dodecyl 2-[(3-benzyl-5-hydroxy-4-methoxy-2-oxoimidazol-1-yl)-cyanomethyl]thieno[2,3-d][1,3]thiazole-5-carboxylate (PubChem CID 91504493) has the molecular formula C31H38N4O5S2 and a molecular weight of 610.80 g/mol. Its IUPAC name is dodecyl 2-[(3-benzyl-5-hydroxy-4-methoxy-2-oxoimidazol-1-yl)-cyanomethyl]thieno[2,3-d][1,3]thiazole-5-carboxylate.

Molecular Properties

Compound Namedodecyl 2-[(3-benzyl-5-hydroxy-4-methoxy-2-oxoimidazol-1-yl)-cyanomethyl]thieno[2,3-d][1,3]thiazole-5-carboxylate
PubChem CID91504493
Molecular FormulaC31H38N4O5S2
Molecular Weight610.80 g/mol
Exact Mass610.23
IUPAC Namedodecyl 2-[(3-benzyl-5-hydroxy-4-methoxy-2-oxoimidazol-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/h12-14,16-17,19,23,36H,3-11,15,18,21H2,1-2H3
InChIKeyWBMAIHARQLHBFY-UHFFFAOYSA-N
XLogP7.27
TPSA119.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500610.80
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze dodecyl 2-[(3-benzyl-5-hydroxy-4-methoxy-2-oxoimidazol-1-yl)-cyanomethyl]thieno[2,3-d][1,3]thiazole-5-carboxylate with MolForge

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Related Compounds

dodecyl 2-[(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-cyanomethyl]thieno[2,3-d][1,3]thiazole-5-carboxylate
CID 23566106
dodecyl 4-[[2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-3-chlorobenzoate
CID 54024979
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CID 91242096
octyl 3-[[2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-3-[4-(hydroxymethyl)phenyl]-3-oxopropanoyl]amino]-4-methoxybenzoate
CID 90819473
tetradecyl 3-benzyl-2-tetradecoxyimidazole-4-carboxylate
CID 177129670
2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-N-(4-chloro-2,5-dioctoxyphenyl)-4,4-dimethyl-3-oxopentanamide
CID 90941931
heptyl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate
CID 3821473
3-(1-benzyl-5-octadecoxy-4-oxo-2-pyridinyl)-2-cyanopropanoic acid
CID 14749997
octyl 1-benzyltriazole-4-carboxylate
CID 132517584
2-O-octyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate
CID 91710093
decyl 5-hexoxythieno[3,2-b]thiophene-2-carboxylate
CID 102163026
1-O-nonyl 2-O-(3-phenylpropyl) benzene-1,2-dicarboxylate
CID 6422370

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-[(3-benzyl-5-hydroxy-4-methoxy-2-oxoimidazol-1-yl)-cyanomethyl]thieno[2,3-d][1,3]thiazole-5-carboxylate?
The IUPAC name of dodecyl 2-[(3-benzyl-5-hydroxy-4-methoxy-2-oxoimidazol-1-yl)-cyanomethyl]thieno[2,3-d][1,3]thiazole-5-carboxylate (CID 91504493) is dodecyl 2-[(3-benzyl-5-hydroxy-4-methoxy-2-oxoimidazol-1-yl)-cyanomethyl]thieno[2,3-d][1,3]thiazole-5-carboxylate.
What is the SMILES notation for dodecyl 2-[(3-benzyl-5-hydroxy-4-methoxy-2-oxoimidazol-1-yl)-cyanomethyl]thieno[2,3-d][1,3]thiazole-5-carboxylate?
The canonical SMILES for dodecyl 2-[(3-benzyl-5-hydroxy-4-methoxy-2-oxoimidazol-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-5-hydroxy-4-methoxy-2-oxoimidazol-1-yl)-cyanomethyl]thieno[2,3-d][1,3]thiazole-5-carboxylate?
The InChIKey is WBMAIHARQLHBFY-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/h12-14,16-17,19,23,36H,3-11,15,18,21H2,1-2H3.
What are the key properties of dodecyl 2-[(3-benzyl-5-hydroxy-4-methoxy-2-oxoimidazol-1-yl)-cyanomethyl]thieno[2,3-d][1,3]thiazole-5-carboxylate?
dodecyl 2-[(3-benzyl-5-hydroxy-4-methoxy-2-oxoimidazol-1-yl)-cyanomethyl]thieno[2,3-d][1,3]thiazole-5-carboxylate has a molecular weight of 610.80 g/mol, XLogP of 7.27, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-[(3-benzyl-5-hydroxy-4-methoxy-2-oxoimidazol-1-yl)-cyanomethyl]thieno[2,3-d][1,3]thiazole-5-carboxylate is sourced from PubChem (CID 91504493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).