ethyl (Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(imidazole-1-carbothioyloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

C22H36N2O6SSi — CID 101265363

IUPACethyl (Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(imidazole-1-carbothioyloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C\[C@@H]1OC(C)(C)O[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)OC(=S)n1ccnc1
InChIInChI=1S/C22H36N2O6SSi/c1-9-26-18(25)11-10-16-19(30-22(5,6)29-16)17(14-27-32(7,8)21(2,3)4)28-20(31)24-13-12-23-15-24/h10-13,15-17,19H,9,14H2,1-8H3/b11-10-/t16-,17+,19-/m0/s1
InChIKeyBHTYPOWVQULPJL-BOPIPBMHSA-N
MW484.69 g/mol
LogP4.06
Rot. Bonds8

About ethyl (Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(imidazole-1-carbothioyloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

ethyl (Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(imidazole-1-carbothioyloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (PubChem CID 101265363) has the molecular formula C22H36N2O6SSi and a molecular weight of 484.69 g/mol. Its IUPAC name is ethyl (Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(imidazole-1-carbothioyloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(imidazole-1-carbothioyloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
PubChem CID101265363
Molecular FormulaC22H36N2O6SSi
Molecular Weight484.69 g/mol
Exact Mass484.21
IUPAC Nameethyl (Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(imidazole-1-carbothioyloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C\[C@@H]1OC(C)(C)O[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)OC(=S)n1ccnc1
InChIInChI=1S/C22H36N2O6SSi/c1-9-26-18(25)11-10-16-19(30-22(5,6)29-16)17(14-27-32(7,8)21(2,3)4)28-20(31)24-13-12-23-15-24/h10-13,15-17,19H,9,14H2,1-8H3/b11-10-/t16-,17+,19-/m0/s1
InChIKeyBHTYPOWVQULPJL-BOPIPBMHSA-N
XLogP4.06
TPSA81.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.69
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl (Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(imidazole-1-carbothioyloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (Z)-3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11142483
ethyl (E)-3-[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]prop-2-enoate
CID 11383617
ethyl (E)-3-[(4R,5R)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10913537
(Z)-3-[(4S,5R)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 10759008
ethyl (E)-3-[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 6519224
ethyl (E)-3-[(4R,5S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]prop-2-enoate
CID 102376061
ethyl (E)-3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11458791
(Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 10788081
ethyl (E)-3-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 53342470
ethyl (E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-2-enoate
CID 24755951
ethyl (E)-3-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 14684127
ethyl (2Z)-2-[(3aR,5S,6aR)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]acetate
CID 44515195

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(imidazole-1-carbothioyloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(imidazole-1-carbothioyloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (CID 101265363) is ethyl (Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(imidazole-1-carbothioyloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(imidazole-1-carbothioyloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(imidazole-1-carbothioyloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is CCOC(=O)/C=C\[C@@H]1OC(C)(C)O[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)OC(=S)n1ccnc1.
What is the InChIKey of ethyl (Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(imidazole-1-carbothioyloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The InChIKey is BHTYPOWVQULPJL-BOPIPBMHSA-N. The full InChI is InChI=1S/C22H36N2O6SSi/c1-9-26-18(25)11-10-16-19(30-22(5,6)29-16)17(14-27-32(7,8)21(2,3)4)28-20(31)24-13-12-23-15-24/h10-13,15-17,19H,9,14H2,1-8H3/b11-10-/t16-,17+,19-/m0/s1.
What are the key properties of ethyl (Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(imidazole-1-carbothioyloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
ethyl (Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(imidazole-1-carbothioyloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate has a molecular weight of 484.69 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(imidazole-1-carbothioyloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is sourced from PubChem (CID 101265363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).