tert-butyl (3S)-8-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]-3-methyl-4-oxooctanoate

C36H45NO7S2 — CID 159077196

IUPACtert-butyl (3S)-8-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]-3-methyl-4-oxooctanoate
SMILESCOc1cc(OC)cc(-c2cc(CCCCC(=O)[C@@H](C)CC(=O)OC(C)(C)C)c(/C=C3\SC(=S)N(C4CC5CCC4C5)C3=O)o2)c1
InChIInChI=1S/C36H45NO7S2/c1-21(13-33(39)44-36(2,3)4)29(38)10-8-7-9-24-18-30(25-16-26(41-5)19-27(17-25)42-6)43-31(24)20-32-34(40)37(35(45)46-32)28-15-22-11-12-23(28)14-22/h16-23,28H,7-15H2,1-6H3/b32-20-/t21-,22?,23?,28?/m0/s1
InChIKeyKAKAHTKUELAAMS-VBFACMHESA-N
MW667.89 g/mol
LogP8.00
Rot. Bonds13

About tert-butyl (3S)-8-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]-3-methyl-4-oxooctanoate

tert-butyl (3S)-8-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]-3-methyl-4-oxooctanoate (PubChem CID 159077196) has the molecular formula C36H45NO7S2 and a molecular weight of 667.89 g/mol. Its IUPAC name is tert-butyl (3S)-8-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]-3-methyl-4-oxooctanoate.

Molecular Properties

Compound Nametert-butyl (3S)-8-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]-3-methyl-4-oxooctanoate
PubChem CID159077196
Molecular FormulaC36H45NO7S2
Molecular Weight667.89 g/mol
Exact Mass667.26
IUPAC Nametert-butyl (3S)-8-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]-3-methyl-4-oxooctanoate
SMILESCOc1cc(OC)cc(-c2cc(CCCCC(=O)[C@@H](C)CC(=O)OC(C)(C)C)c(/C=C3\SC(=S)N(C4CC5CCC4C5)C3=O)o2)c1
InChIInChI=1S/C36H45NO7S2/c1-21(13-33(39)44-36(2,3)4)29(38)10-8-7-9-24-18-30(25-16-26(41-5)19-27(17-25)42-6)43-31(24)20-32-34(40)37(35(45)46-32)28-15-22-11-12-23(28)14-22/h16-23,28H,7-15H2,1-6H3/b32-20-/t21-,22?,23?,28?/m0/s1
InChIKeyKAKAHTKUELAAMS-VBFACMHESA-N
XLogP8.00
TPSA95.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.89
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-8-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]-3-methyl-4-oxooctanoate with MolForge

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Related Compounds

5-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]pentyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 89485094
tert-butyl 4-[3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3-hydroxy-5-methoxyphenyl)furan-3-yl]propylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 88546347
(5Z)-5-[[3-[(6S)-6-amino-5-oxo-7-phenylheptyl]-5-(3,5-dimethoxyphenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 147301546
5-[[3-(3-aminopropyl)-5-(3,5-dimethoxyphenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 123452548
1-O-benzyl 4-O-[3-[2-[[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 123206485
3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl (2S)-2,4-diamino-4-oxobutanoate
CID 89485851
5-amino-N-[3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl]pentanamide
CID 88875650
(5Z)-5-[[3-(3-aminopropyl)-5-(3-hydroxy-5-methoxyphenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 88875698
(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3,5-dimethoxyphenyl)-3-(5-piperazin-1-ylpentyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 89491669
3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl (2S)-2-amino-2-phenylacetate
CID 89485121
3-[2-[[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)furan-3-yl]propyl 4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 173380799
(5Z)-3-(2-adamantyl)-5-[[5-(3,5-dimethoxyphenyl)-3-(6-hydroxyhexyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 89485107

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-8-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]-3-methyl-4-oxooctanoate?
The IUPAC name of tert-butyl (3S)-8-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]-3-methyl-4-oxooctanoate (CID 159077196) is tert-butyl (3S)-8-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]-3-methyl-4-oxooctanoate.
What is the SMILES notation for tert-butyl (3S)-8-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]-3-methyl-4-oxooctanoate?
The canonical SMILES for tert-butyl (3S)-8-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]-3-methyl-4-oxooctanoate is COc1cc(OC)cc(-c2cc(CCCCC(=O)[C@@H](C)CC(=O)OC(C)(C)C)c(/C=C3\SC(=S)N(C4CC5CCC4C5)C3=O)o2)c1.
What is the InChIKey of tert-butyl (3S)-8-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]-3-methyl-4-oxooctanoate?
The InChIKey is KAKAHTKUELAAMS-VBFACMHESA-N. The full InChI is InChI=1S/C36H45NO7S2/c1-21(13-33(39)44-36(2,3)4)29(38)10-8-7-9-24-18-30(25-16-26(41-5)19-27(17-25)42-6)43-31(24)20-32-34(40)37(35(45)46-32)28-15-22-11-12-23(28)14-22/h16-23,28H,7-15H2,1-6H3/b32-20-/t21-,22?,23?,28?/m0/s1.
What are the key properties of tert-butyl (3S)-8-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]-3-methyl-4-oxooctanoate?
tert-butyl (3S)-8-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]-3-methyl-4-oxooctanoate has a molecular weight of 667.89 g/mol, XLogP of 8.00, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-8-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]-3-methyl-4-oxooctanoate is sourced from PubChem (CID 159077196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).