[(2S)-octan-2-yl] 2-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]imidazo[2,1-b][1,3]thiazole-6-carboxylate

C29H40N2O4S — CID 139762319

IUPAC[(2S)-octan-2-yl] 2-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]imidazo[2,1-b][1,3]thiazole-6-carboxylate
SMILESCCCCCC[C@H](C)OC(=O)c1ccc(-c2cn3cc(C(=O)O[C@@H](C)CCCCCC)nc3s2)cc1
InChIInChI=1S/C29H40N2O4S/c1-5-7-9-11-13-21(3)34-27(32)24-17-15-23(16-18-24)26-20-31-19-25(30-29(31)36-26)28(33)35-22(4)14-12-10-8-6-2/h15-22H,5-14H2,1-4H3/t21-,22-/m0/s1
InChIKeyTUPZKGMPJUPONI-VXKWHMMOSA-N
MW512.72 g/mol
LogP8.09
Rot. Bonds15

About [(2S)-octan-2-yl] 2-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]imidazo[2,1-b][1,3]thiazole-6-carboxylate

[(2S)-octan-2-yl] 2-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]imidazo[2,1-b][1,3]thiazole-6-carboxylate (PubChem CID 139762319) has the molecular formula C29H40N2O4S and a molecular weight of 512.72 g/mol. Its IUPAC name is [(2S)-octan-2-yl] 2-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]imidazo[2,1-b][1,3]thiazole-6-carboxylate.

Molecular Properties

Compound Name[(2S)-octan-2-yl] 2-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]imidazo[2,1-b][1,3]thiazole-6-carboxylate
PubChem CID139762319
Molecular FormulaC29H40N2O4S
Molecular Weight512.72 g/mol
Exact Mass512.27
IUPAC Name[(2S)-octan-2-yl] 2-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]imidazo[2,1-b][1,3]thiazole-6-carboxylate
SMILESCCCCCC[C@H](C)OC(=O)c1ccc(-c2cn3cc(C(=O)O[C@@H](C)CCCCCC)nc3s2)cc1
InChIInChI=1S/C29H40N2O4S/c1-5-7-9-11-13-21(3)34-27(32)24-17-15-23(16-18-24)26-20-31-19-25(30-29(31)36-26)28(33)35-22(4)14-12-10-8-6-2/h15-22H,5-14H2,1-4H3/t21-,22-/m0/s1
InChIKeyTUPZKGMPJUPONI-VXKWHMMOSA-N
XLogP8.09
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.72
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-octan-2-yl] 4-(6-heptylimidazo[2,1-b][1,3]thiazol-2-yl)benzoate
CID 139762322
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408
4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate
CID 91727080
octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828
(4-octan-2-yloxycarbonylphenyl) 4-(4-methoxyphenyl)benzoate
CID 54071970
4-O-heptan-2-yl 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91724728
bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate
CID 100928523
octan-2-yl 4-cyanobenzoate
CID 582576

Frequently Asked Questions

What is the IUPAC name of [(2S)-octan-2-yl] 2-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]imidazo[2,1-b][1,3]thiazole-6-carboxylate?
The IUPAC name of [(2S)-octan-2-yl] 2-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]imidazo[2,1-b][1,3]thiazole-6-carboxylate (CID 139762319) is [(2S)-octan-2-yl] 2-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]imidazo[2,1-b][1,3]thiazole-6-carboxylate.
What is the SMILES notation for [(2S)-octan-2-yl] 2-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]imidazo[2,1-b][1,3]thiazole-6-carboxylate?
The canonical SMILES for [(2S)-octan-2-yl] 2-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]imidazo[2,1-b][1,3]thiazole-6-carboxylate is CCCCCC[C@H](C)OC(=O)c1ccc(-c2cn3cc(C(=O)O[C@@H](C)CCCCCC)nc3s2)cc1.
What is the InChIKey of [(2S)-octan-2-yl] 2-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]imidazo[2,1-b][1,3]thiazole-6-carboxylate?
The InChIKey is TUPZKGMPJUPONI-VXKWHMMOSA-N. The full InChI is InChI=1S/C29H40N2O4S/c1-5-7-9-11-13-21(3)34-27(32)24-17-15-23(16-18-24)26-20-31-19-25(30-29(31)36-26)28(33)35-22(4)14-12-10-8-6-2/h15-22H,5-14H2,1-4H3/t21-,22-/m0/s1.
What are the key properties of [(2S)-octan-2-yl] 2-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]imidazo[2,1-b][1,3]thiazole-6-carboxylate?
[(2S)-octan-2-yl] 2-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]imidazo[2,1-b][1,3]thiazole-6-carboxylate has a molecular weight of 512.72 g/mol, XLogP of 8.09, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-octan-2-yl] 2-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]imidazo[2,1-b][1,3]thiazole-6-carboxylate is sourced from PubChem (CID 139762319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).