5-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxy-N-(3-methylbutyl)benzamide

C28H32N2O4S2 — CID 89491338

IUPAC5-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxy-N-(3-methylbutyl)benzamide
SMILESCOc1ccc(-c2ccc(/C=C3\SC(=S)N(C4CC5CCC4C5)C3=O)o2)cc1C(=O)NCCC(C)C
InChIInChI=1S/C28H32N2O4S2/c1-16(2)10-11-29-26(31)21-14-19(6-8-24(21)33-3)23-9-7-20(34-23)15-25-27(32)30(28(35)36-25)22-13-17-4-5-18(22)12-17/h6-9,14-18,22H,4-5,10-13H2,1-3H3,(H,29,31)/b25-15-
InChIKeyBWDMMLLANGLIGN-MYYYXRDXSA-N
MW524.71 g/mol
LogP6.12
Rot. Bonds8

About 5-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxy-N-(3-methylbutyl)benzamide

5-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxy-N-(3-methylbutyl)benzamide (PubChem CID 89491338) has the molecular formula C28H32N2O4S2 and a molecular weight of 524.71 g/mol. Its IUPAC name is 5-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxy-N-(3-methylbutyl)benzamide.

Molecular Properties

Compound Name5-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxy-N-(3-methylbutyl)benzamide
PubChem CID89491338
Molecular FormulaC28H32N2O4S2
Molecular Weight524.71 g/mol
Exact Mass524.18
IUPAC Name5-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxy-N-(3-methylbutyl)benzamide
SMILESCOc1ccc(-c2ccc(/C=C3\SC(=S)N(C4CC5CCC4C5)C3=O)o2)cc1C(=O)NCCC(C)C
InChIInChI=1S/C28H32N2O4S2/c1-16(2)10-11-29-26(31)21-14-19(6-8-24(21)33-3)23-9-7-20(34-23)15-25-27(32)30(28(35)36-25)22-13-17-4-5-18(22)12-17/h6-9,14-18,22H,4-5,10-13H2,1-3H3,(H,29,31)/b25-15-
InChIKeyBWDMMLLANGLIGN-MYYYXRDXSA-N
XLogP6.12
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxy-N-(3-methylbutyl)benzamide 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 5-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxy-N-(3-methylbutyl)benzamide?
The IUPAC name of 5-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxy-N-(3-methylbutyl)benzamide (CID 89491338) is 5-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxy-N-(3-methylbutyl)benzamide.
What is the SMILES notation for 5-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxy-N-(3-methylbutyl)benzamide?
The canonical SMILES for 5-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxy-N-(3-methylbutyl)benzamide is COc1ccc(-c2ccc(/C=C3\SC(=S)N(C4CC5CCC4C5)C3=O)o2)cc1C(=O)NCCC(C)C.
What is the InChIKey of 5-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxy-N-(3-methylbutyl)benzamide?
The InChIKey is BWDMMLLANGLIGN-MYYYXRDXSA-N. The full InChI is InChI=1S/C28H32N2O4S2/c1-16(2)10-11-29-26(31)21-14-19(6-8-24(21)33-3)23-9-7-20(34-23)15-25-27(32)30(28(35)36-25)22-13-17-4-5-18(22)12-17/h6-9,14-18,22H,4-5,10-13H2,1-3H3,(H,29,31)/b25-15-.
What are the key properties of 5-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxy-N-(3-methylbutyl)benzamide?
5-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxy-N-(3-methylbutyl)benzamide has a molecular weight of 524.71 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxy-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 89491338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).