prop-2-enyl 2-[8-(4-prop-2-enoxycarbonyl-1,3-thiazol-2-yl)octyl]-1,3-thiazole-4-carboxylate

C22H28N2O4S2 — CID 177386754

IUPACprop-2-enyl 2-[8-(4-prop-2-enoxycarbonyl-1,3-thiazol-2-yl)octyl]-1,3-thiazole-4-carboxylate
SMILESC=CCOC(=O)c1csc(CCCCCCCCc2nc(C(=O)OCC=C)cs2)n1
InChIInChI=1S/C22H28N2O4S2/c1-3-13-27-21(25)17-15-29-19(23-17)11-9-7-5-6-8-10-12-20-24-18(16-30-20)22(26)28-14-4-2/h3-4,15-16H,1-2,5-14H2
InChIKeyDSZRWSIQAPYNNG-UHFFFAOYSA-N
MW448.61 g/mol
LogP5.41
Rot. Bonds15

About prop-2-enyl 2-[8-(4-prop-2-enoxycarbonyl-1,3-thiazol-2-yl)octyl]-1,3-thiazole-4-carboxylate

prop-2-enyl 2-[8-(4-prop-2-enoxycarbonyl-1,3-thiazol-2-yl)octyl]-1,3-thiazole-4-carboxylate (PubChem CID 177386754) has the molecular formula C22H28N2O4S2 and a molecular weight of 448.61 g/mol. Its IUPAC name is prop-2-enyl 2-[8-(4-prop-2-enoxycarbonyl-1,3-thiazol-2-yl)octyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-[8-(4-prop-2-enoxycarbonyl-1,3-thiazol-2-yl)octyl]-1,3-thiazole-4-carboxylate
PubChem CID177386754
Molecular FormulaC22H28N2O4S2
Molecular Weight448.61 g/mol
Exact Mass448.15
IUPAC Nameprop-2-enyl 2-[8-(4-prop-2-enoxycarbonyl-1,3-thiazol-2-yl)octyl]-1,3-thiazole-4-carboxylate
SMILESC=CCOC(=O)c1csc(CCCCCCCCc2nc(C(=O)OCC=C)cs2)n1
InChIInChI=1S/C22H28N2O4S2/c1-3-13-27-21(25)17-15-29-19(23-17)11-9-7-5-6-8-10-12-20-24-18(16-30-20)22(26)28-14-4-2/h3-4,15-16H,1-2,5-14H2
InChIKeyDSZRWSIQAPYNNG-UHFFFAOYSA-N
XLogP5.41
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze prop-2-enyl 2-[8-(4-prop-2-enoxycarbonyl-1,3-thiazol-2-yl)octyl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

ethyl 2-(16-hydroxyhexadecyl)-1,3-thiazole-4-carboxylate
CID 67114340
prop-2-enyl 2-(6-amino-2-pyridinyl)-1,3-thiazole-4-carboxylate
CID 146351739
N-methoxy-2-[8-[4-[methoxy(methyl)carbamoyl]-1,3-thiazol-2-yl]octyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 134850734
ethyl 2-[5-(3-chloro-2-fluorophenyl)pentyl]-1,3-thiazole-4-carboxylate
CID 160884615
cycloheptyl 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate
CID 66373299
prop-2-enyl 2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 165153448
3-methylbutyl 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate
CID 66373104
octyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate
CID 66379955
2-(2-aminoethyl)-N,N-bis(prop-2-enyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120616267
ethyl 2-[[3,5-bis[(4-ethoxycarbonyl-1,3-thiazol-2-yl)methyl]-2,4,6-trimethylphenyl]methyl]-1,3-thiazole-4-carboxylate
CID 102278062
2-(2-aminoethyl)-N-(3-ethenoxypropyl)-1,3-thiazole-4-carboxamide
CID 66391059
1-[2-(aminomethyl)-1,3-thiazol-4-yl]oct-7-en-1-one
CID 107010913

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[8-(4-prop-2-enoxycarbonyl-1,3-thiazol-2-yl)octyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of prop-2-enyl 2-[8-(4-prop-2-enoxycarbonyl-1,3-thiazol-2-yl)octyl]-1,3-thiazole-4-carboxylate (CID 177386754) is prop-2-enyl 2-[8-(4-prop-2-enoxycarbonyl-1,3-thiazol-2-yl)octyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for prop-2-enyl 2-[8-(4-prop-2-enoxycarbonyl-1,3-thiazol-2-yl)octyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for prop-2-enyl 2-[8-(4-prop-2-enoxycarbonyl-1,3-thiazol-2-yl)octyl]-1,3-thiazole-4-carboxylate is C=CCOC(=O)c1csc(CCCCCCCCc2nc(C(=O)OCC=C)cs2)n1.
What is the InChIKey of prop-2-enyl 2-[8-(4-prop-2-enoxycarbonyl-1,3-thiazol-2-yl)octyl]-1,3-thiazole-4-carboxylate?
The InChIKey is DSZRWSIQAPYNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S2/c1-3-13-27-21(25)17-15-29-19(23-17)11-9-7-5-6-8-10-12-20-24-18(16-30-20)22(26)28-14-4-2/h3-4,15-16H,1-2,5-14H2.
What are the key properties of prop-2-enyl 2-[8-(4-prop-2-enoxycarbonyl-1,3-thiazol-2-yl)octyl]-1,3-thiazole-4-carboxylate?
prop-2-enyl 2-[8-(4-prop-2-enoxycarbonyl-1,3-thiazol-2-yl)octyl]-1,3-thiazole-4-carboxylate has a molecular weight of 448.61 g/mol, XLogP of 5.41, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[8-(4-prop-2-enoxycarbonyl-1,3-thiazol-2-yl)octyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 177386754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).