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

C31H31N3O4S — CID 6901160

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)-(4-hexoxyphenyl)methylideneamino]benzamide
SMILESCCCCCCOc1ccc(/C=N/NC(=O)c2ccc(CN3c4cccc5cccc(c45)S3(=O)=O)cc2)cc1
InChIInChI=1S/C31H31N3O4S/c1-2-3-4-5-20-38-27-18-14-23(15-19-27)21-32-33-31(35)26-16-12-24(13-17-26)22-34-28-10-6-8-25-9-7-11-29(30(25)28)39(34,36)37/h6-19,21H,2-5,20,22H2,1H3,(H,33,35)/b32-21+
InChIKeyFSTRUKUSFXKPJB-RUMWWMSVSA-N
MW541.67 g/mol
LogP6.27
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)-(4-hexoxyphenyl)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)-(4-hexoxyphenyl)methylideneamino]benzamide (PubChem CID 6901160) has the molecular formula C31H31N3O4S and a molecular weight of 541.67 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)-(4-hexoxyphenyl)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)-(4-hexoxyphenyl)methylideneamino]benzamide
PubChem CID6901160
Molecular FormulaC31H31N3O4S
Molecular Weight541.67 g/mol
Exact Mass541.20
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)-(4-hexoxyphenyl)methylideneamino]benzamide
SMILESCCCCCCOc1ccc(/C=N/NC(=O)c2ccc(CN3c4cccc5cccc(c45)S3(=O)=O)cc2)cc1
InChIInChI=1S/C31H31N3O4S/c1-2-3-4-5-20-38-27-18-14-23(15-19-27)21-32-33-31(35)26-16-12-24(13-17-26)22-34-28-10-6-8-25-9-7-11-29(30(25)28)39(34,36)37/h6-19,21H,2-5,20,22H2,1H3,(H,33,35)/b32-21+
InChIKeyFSTRUKUSFXKPJB-RUMWWMSVSA-N
XLogP6.27
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.67
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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)-(2,4-dipropoxyphenyl)methylideneamino]benzamide
CID 6901227
4-[(4-ethoxyphenoxy)methyl]-N-[(4-hexoxyphenyl)methylideneamino]benzamide
CID 4541932
N-[(4-bromophenyl)methylideneamino]-4-hexoxybenzamide
CID 4930486
N-[(4-octoxyphenyl)methylideneamino]-4-(quinolin-8-yloxymethyl)benzamide
CID 3994710
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-(2-phenylpropylideneamino)benzamide
CID 5138939
[4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 4077367
4-propoxy-N-[(E)-(4-propoxyphenyl)methylideneamino]benzamide
CID 133169717
[4-[(Z)-[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6298562
3-fluoro-N-[(4-heptoxyphenyl)methylideneamino]benzamide
CID 3886255
[4-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate
CID 6047587
2-chloro-N-[(Z)-(4-pentoxyphenyl)methylideneamino]benzamide
CID 7782249
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

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)-(4-hexoxyphenyl)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)-(4-hexoxyphenyl)methylideneamino]benzamide (CID 6901160) 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)-(4-hexoxyphenyl)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)-(4-hexoxyphenyl)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)-(4-hexoxyphenyl)methylideneamino]benzamide is CCCCCCOc1ccc(/C=N/NC(=O)c2ccc(CN3c4cccc5cccc(c45)S3(=O)=O)cc2)cc1.
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)-(4-hexoxyphenyl)methylideneamino]benzamide?
The InChIKey is FSTRUKUSFXKPJB-RUMWWMSVSA-N. The full InChI is InChI=1S/C31H31N3O4S/c1-2-3-4-5-20-38-27-18-14-23(15-19-27)21-32-33-31(35)26-16-12-24(13-17-26)22-34-28-10-6-8-25-9-7-11-29(30(25)28)39(34,36)37/h6-19,21H,2-5,20,22H2,1H3,(H,33,35)/b32-21+.
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)-(4-hexoxyphenyl)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)-(4-hexoxyphenyl)methylideneamino]benzamide has a molecular weight of 541.67 g/mol, XLogP of 6.27, 11 rotatable bonds, 1 hydrogen bond donors, and 5 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)-(4-hexoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 6901160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).