tert-butyl N-[N'-[3-[2-[(Z)-[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl]carbamimidoyl]carbamate

C35H44N4O6S2 — CID 89491418

IUPACtert-butyl N-[N'-[3-[2-[(Z)-[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl]carbamimidoyl]carbamate
SMILESCOc1cc(OC)cc(-c2cc(CCC/N=C(\N)NC(=O)OC(C)(C)C)c(/C=C3\SC(=S)N(C4C5CC6CC(C5)CC4C6)C3=O)o2)c1
InChIInChI=1S/C35H44N4O6S2/c1-35(2,3)45-33(41)38-32(36)37-8-6-7-21-16-27(22-14-25(42-4)17-26(15-22)43-5)44-28(21)18-29-31(40)39(34(46)47-29)30-23-10-19-9-20(12-23)13-24(30)11-19/h14-20,23-24,30H,6-13H2,1-5H3,(H3,36,37,38,41)/b29-18-
InChIKeyTZBGAWAHSBIUTF-MIXAMLLLSA-N
MW680.89 g/mol
LogP6.76
Rot. Bonds9

About tert-butyl N-[N'-[3-[2-[(Z)-[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[3-[2-[(Z)-[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl]carbamimidoyl]carbamate (PubChem CID 89491418) has the molecular formula C35H44N4O6S2 and a molecular weight of 680.89 g/mol. Its IUPAC name is tert-butyl N-[N'-[3-[2-[(Z)-[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-[3-[2-[(Z)-[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl]carbamimidoyl]carbamate
PubChem CID89491418
Molecular FormulaC35H44N4O6S2
Molecular Weight680.89 g/mol
Exact Mass680.27
IUPAC Nametert-butyl N-[N'-[3-[2-[(Z)-[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl]carbamimidoyl]carbamate
SMILESCOc1cc(OC)cc(-c2cc(CCC/N=C(\N)NC(=O)OC(C)(C)C)c(/C=C3\SC(=S)N(C4C5CC6CC(C5)CC4C6)C3=O)o2)c1
InChIInChI=1S/C35H44N4O6S2/c1-35(2,3)45-33(41)38-32(36)37-8-6-7-21-16-27(22-14-25(42-4)17-26(15-22)43-5)44-28(21)18-29-31(40)39(34(46)47-29)30-23-10-19-9-20(12-23)13-24(30)11-19/h14-20,23-24,30H,6-13H2,1-5H3,(H3,36,37,38,41)/b29-18-
InChIKeyTZBGAWAHSBIUTF-MIXAMLLLSA-N
XLogP6.76
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.89
LogP ≤ 56.76
H-Bond Donors ≤ 52
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[N'-[3-[2-[(Z)-[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl]carbamimidoyl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[3-[2-[(Z)-[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-[3-[2-[(Z)-[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl]carbamimidoyl]carbamate (CID 89491418) is tert-butyl N-[N'-[3-[2-[(Z)-[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-[3-[2-[(Z)-[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-[3-[2-[(Z)-[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl]carbamimidoyl]carbamate is COc1cc(OC)cc(-c2cc(CCC/N=C(\N)NC(=O)OC(C)(C)C)c(/C=C3\SC(=S)N(C4C5CC6CC(C5)CC4C6)C3=O)o2)c1.
What is the InChIKey of tert-butyl N-[N'-[3-[2-[(Z)-[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl]carbamimidoyl]carbamate?
The InChIKey is TZBGAWAHSBIUTF-MIXAMLLLSA-N. The full InChI is InChI=1S/C35H44N4O6S2/c1-35(2,3)45-33(41)38-32(36)37-8-6-7-21-16-27(22-14-25(42-4)17-26(15-22)43-5)44-28(21)18-29-31(40)39(34(46)47-29)30-23-10-19-9-20(12-23)13-24(30)11-19/h14-20,23-24,30H,6-13H2,1-5H3,(H3,36,37,38,41)/b29-18-.
What are the key properties of tert-butyl N-[N'-[3-[2-[(Z)-[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl]carbamimidoyl]carbamate?
tert-butyl N-[N'-[3-[2-[(Z)-[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl]carbamimidoyl]carbamate has a molecular weight of 680.89 g/mol, XLogP of 6.76, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-[3-[2-[(Z)-[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl]carbamimidoyl]carbamate is sourced from PubChem (CID 89491418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).