(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

C36H40N2O5S2 — CID 147301546

IUPAC(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
SMILESCOc1cc(OC)cc(-c2cc(CCCCC(=O)[C@@H](N)Cc3ccccc3)c(/C=C3\SC(=S)N(C4CC5CCC4C5)C3=O)o2)c1
InChIInChI=1S/C36H40N2O5S2/c1-41-27-17-26(18-28(20-27)42-2)32-19-25(10-6-7-11-31(39)29(37)15-22-8-4-3-5-9-22)33(43-32)21-34-35(40)38(36(44)45-34)30-16-23-12-13-24(30)14-23/h3-5,8-9,17-21,23-24,29-30H,6-7,10-16,37H2,1-2H3/b34-21-/t23?,24?,29-,30?/m0/s1
InChIKeyCWELAWSMLGSTFH-ABUPJXAMSA-N
MW644.86 g/mol
LogP7.21
Rot. Bonds13

About (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

(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 (PubChem CID 147301546) has the molecular formula C36H40N2O5S2 and a molecular weight of 644.86 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID147301546
Molecular FormulaC36H40N2O5S2
Molecular Weight644.86 g/mol
Exact Mass644.24
IUPAC Name(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
SMILESCOc1cc(OC)cc(-c2cc(CCCCC(=O)[C@@H](N)Cc3ccccc3)c(/C=C3\SC(=S)N(C4CC5CCC4C5)C3=O)o2)c1
InChIInChI=1S/C36H40N2O5S2/c1-41-27-17-26(18-28(20-27)42-2)32-19-25(10-6-7-11-31(39)29(37)15-22-8-4-3-5-9-22)33(43-32)21-34-35(40)38(36(44)45-34)30-16-23-12-13-24(30)14-23/h3-5,8-9,17-21,23-24,29-30H,6-7,10-16,37H2,1-2H3/b34-21-/t23?,24?,29-,30?/m0/s1
InChIKeyCWELAWSMLGSTFH-ABUPJXAMSA-N
XLogP7.21
TPSA95.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.86
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(OC)cc(-c2cc(CCCCC(=O)[C@@H](N)Cc3ccccc3)c(/C=C3\SC(=S)N(C4CC5CCC4C5)C3=O)o2)c1.
What is the InChIKey of (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?
The InChIKey is CWELAWSMLGSTFH-ABUPJXAMSA-N. The full InChI is InChI=1S/C36H40N2O5S2/c1-41-27-17-26(18-28(20-27)42-2)32-19-25(10-6-7-11-31(39)29(37)15-22-8-4-3-5-9-22)33(43-32)21-34-35(40)38(36(44)45-34)30-16-23-12-13-24(30)14-23/h3-5,8-9,17-21,23-24,29-30H,6-7,10-16,37H2,1-2H3/b34-21-/t23?,24?,29-,30?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 644.86 g/mol, XLogP of 7.21, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 147301546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).