4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-N-[(E)-(2,4-dipropoxyphenyl)methylideneamino]benzamide

C31H31N3O5S — CID 6901227

IUPAC4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-N-[(E)-(2,4-dipropoxyphenyl)methylideneamino]benzamide
SMILESCCCOc1ccc(/C=N/NC(=O)c2ccc(CN3c4cccc5cccc(c45)S3(=O)=O)cc2)c(OCCC)c1
InChIInChI=1S/C31H31N3O5S/c1-3-17-38-26-16-15-25(28(19-26)39-18-4-2)20-32-33-31(35)24-13-11-22(12-14-24)21-34-27-9-5-7-23-8-6-10-29(30(23)27)40(34,36)37/h5-16,19-20H,3-4,17-18,21H2,1-2H3,(H,33,35)/b32-20+
InChIKeyDOFZWKVABZUCKK-UZWMFBFFSA-N
MW557.67 g/mol
LogP5.89
Rot. Bonds11

About 4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-N-[(E)-(2,4-dipropoxyphenyl)methylideneamino]benzamide

4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-N-[(E)-(2,4-dipropoxyphenyl)methylideneamino]benzamide (PubChem CID 6901227) has the molecular formula C31H31N3O5S and a molecular weight of 557.67 g/mol. Its IUPAC name is 4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-N-[(E)-(2,4-dipropoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-N-[(E)-(2,4-dipropoxyphenyl)methylideneamino]benzamide
PubChem CID6901227
Molecular FormulaC31H31N3O5S
Molecular Weight557.67 g/mol
Exact Mass557.20
IUPAC Name4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-N-[(E)-(2,4-dipropoxyphenyl)methylideneamino]benzamide
SMILESCCCOc1ccc(/C=N/NC(=O)c2ccc(CN3c4cccc5cccc(c45)S3(=O)=O)cc2)c(OCCC)c1
InChIInChI=1S/C31H31N3O5S/c1-3-17-38-26-16-15-25(28(19-26)39-18-4-2)20-32-33-31(35)24-13-11-22(12-14-24)21-34-27-9-5-7-23-8-6-10-29(30(23)27)40(34,36)37/h5-16,19-20H,3-4,17-18,21H2,1-2H3,(H,33,35)/b32-20+
InChIKeyDOFZWKVABZUCKK-UZWMFBFFSA-N
XLogP5.89
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.67
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-N-[(E)-(2,4-dipropoxyphenyl)methylideneamino]benzamide with MolForge

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

Launch Full Analysis

Related Compounds

4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-N-[(E)-(4-hexoxyphenyl)methylideneamino]benzamide
CID 6901160
[(Z)-(2,4-dipropoxyphenyl)methylideneamino]urea
CID 7681958
N-[(Z)-(2,4-diethoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 29148688
4-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-N-phenylbenzamide
CID 7778561
4-propoxy-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]benzamide
CID 133169686
N-[(Z)-(2,4-dipropoxyphenyl)methylideneamino]-4-[(4-ethoxyphenyl)sulfonylamino]benzamide
CID 6181869
N-[(E)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 133169640
4-methyl-N-[(2-propoxyphenyl)methylideneamino]benzamide
CID 5131862
4-hydroxy-N-[(2-propoxyphenyl)methylideneamino]benzamide
CID 4300474
N-[(Z)-(2-butoxyphenyl)methylideneamino]-4-[(4-chlorophenyl)methoxy]benzamide
CID 6163914
N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 133169716
N-[(E)-[2-(cyanomethoxy)phenyl]methylideneamino]-4-propoxybenzamide
CID 133169392

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-N-[(E)-(2,4-dipropoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-N-[(E)-(2,4-dipropoxyphenyl)methylideneamino]benzamide (CID 6901227) is 4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-N-[(E)-(2,4-dipropoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-N-[(E)-(2,4-dipropoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-N-[(E)-(2,4-dipropoxyphenyl)methylideneamino]benzamide is CCCOc1ccc(/C=N/NC(=O)c2ccc(CN3c4cccc5cccc(c45)S3(=O)=O)cc2)c(OCCC)c1.
What is the InChIKey of 4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-N-[(E)-(2,4-dipropoxyphenyl)methylideneamino]benzamide?
The InChIKey is DOFZWKVABZUCKK-UZWMFBFFSA-N. The full InChI is InChI=1S/C31H31N3O5S/c1-3-17-38-26-16-15-25(28(19-26)39-18-4-2)20-32-33-31(35)24-13-11-22(12-14-24)21-34-27-9-5-7-23-8-6-10-29(30(23)27)40(34,36)37/h5-16,19-20H,3-4,17-18,21H2,1-2H3,(H,33,35)/b32-20+.
What are the key properties of 4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-N-[(E)-(2,4-dipropoxyphenyl)methylideneamino]benzamide?
4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-N-[(E)-(2,4-dipropoxyphenyl)methylideneamino]benzamide has a molecular weight of 557.67 g/mol, XLogP of 5.89, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-N-[(E)-(2,4-dipropoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 6901227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).