N-[(E)-(3-phenoxyphenyl)methylideneamino]-3,3-bis(phenylsulfanyl)prop-2-enamide

C28H22N2O2S2 — CID 17048539

IUPACN-[(E)-(3-phenoxyphenyl)methylideneamino]-3,3-bis(phenylsulfanyl)prop-2-enamide
SMILESO=C(C=C(Sc1ccccc1)Sc1ccccc1)N/N=C/c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C28H22N2O2S2/c31-27(20-28(33-25-15-6-2-7-16-25)34-26-17-8-3-9-18-26)30-29-21-22-11-10-14-24(19-22)32-23-12-4-1-5-13-23/h1-21H,(H,30,31)/b29-21+
InChIKeyDXSPLSROUBJCKA-XHLNEMQHSA-N
MW482.63 g/mol
LogP7.36
Rot. Bonds9

About N-[(E)-(3-phenoxyphenyl)methylideneamino]-3,3-bis(phenylsulfanyl)prop-2-enamide

N-[(E)-(3-phenoxyphenyl)methylideneamino]-3,3-bis(phenylsulfanyl)prop-2-enamide (PubChem CID 17048539) has the molecular formula C28H22N2O2S2 and a molecular weight of 482.63 g/mol. Its IUPAC name is N-[(E)-(3-phenoxyphenyl)methylideneamino]-3,3-bis(phenylsulfanyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(E)-(3-phenoxyphenyl)methylideneamino]-3,3-bis(phenylsulfanyl)prop-2-enamide
PubChem CID17048539
Molecular FormulaC28H22N2O2S2
Molecular Weight482.63 g/mol
Exact Mass482.11
IUPAC NameN-[(E)-(3-phenoxyphenyl)methylideneamino]-3,3-bis(phenylsulfanyl)prop-2-enamide
SMILESO=C(C=C(Sc1ccccc1)Sc1ccccc1)N/N=C/c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C28H22N2O2S2/c31-27(20-28(33-25-15-6-2-7-16-25)34-26-17-8-3-9-18-26)30-29-21-22-11-10-14-24(19-22)32-23-12-4-1-5-13-23/h1-21H,(H,30,31)/b29-21+
InChIKeyDXSPLSROUBJCKA-XHLNEMQHSA-N
XLogP7.36
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.63
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3-phenoxyphenyl)methylideneamino]benzamide
CID 6870929
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3,3-bis(phenylsulfanyl)prop-2-enamide
CID 41177636
3-hydroxy-N-[(E)-(3-phenoxyphenyl)methylideneamino]benzamide
CID 6911430
2-amino-N-[(E)-(3-phenoxyphenyl)methylideneamino]benzamide
CID 110337163
3-chloro-N-[(Z)-(3-phenoxyphenyl)methylideneamino]benzamide
CID 94847748
N-cyclopropyl-N'-[(Z)-(3-phenoxyphenyl)methylideneamino]oxamide
CID 9352215
3,5-dinitro-N-[(3-phenoxyphenyl)methylideneamino]benzamide
CID 171135969
4-(benzenesulfonamido)-N-[(Z)-(3-phenoxyphenyl)methylideneamino]benzamide
CID 6021387
[(Z)-[3-(4-chlorophenoxy)phenyl]methylideneamino]urea
CID 9017296
3-[2-[(3-phenoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 4675648
2-[(3-bromophenyl)methylsulfanyl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide
CID 2261301
2-(1-methylpyrrol-2-yl)-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide
CID 5395321

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-phenoxyphenyl)methylideneamino]-3,3-bis(phenylsulfanyl)prop-2-enamide?
The IUPAC name of N-[(E)-(3-phenoxyphenyl)methylideneamino]-3,3-bis(phenylsulfanyl)prop-2-enamide (CID 17048539) is N-[(E)-(3-phenoxyphenyl)methylideneamino]-3,3-bis(phenylsulfanyl)prop-2-enamide.
What is the SMILES notation for N-[(E)-(3-phenoxyphenyl)methylideneamino]-3,3-bis(phenylsulfanyl)prop-2-enamide?
The canonical SMILES for N-[(E)-(3-phenoxyphenyl)methylideneamino]-3,3-bis(phenylsulfanyl)prop-2-enamide is O=C(C=C(Sc1ccccc1)Sc1ccccc1)N/N=C/c1cccc(Oc2ccccc2)c1.
What is the InChIKey of N-[(E)-(3-phenoxyphenyl)methylideneamino]-3,3-bis(phenylsulfanyl)prop-2-enamide?
The InChIKey is DXSPLSROUBJCKA-XHLNEMQHSA-N. The full InChI is InChI=1S/C28H22N2O2S2/c31-27(20-28(33-25-15-6-2-7-16-25)34-26-17-8-3-9-18-26)30-29-21-22-11-10-14-24(19-22)32-23-12-4-1-5-13-23/h1-21H,(H,30,31)/b29-21+.
What are the key properties of N-[(E)-(3-phenoxyphenyl)methylideneamino]-3,3-bis(phenylsulfanyl)prop-2-enamide?
N-[(E)-(3-phenoxyphenyl)methylideneamino]-3,3-bis(phenylsulfanyl)prop-2-enamide has a molecular weight of 482.63 g/mol, XLogP of 7.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-phenoxyphenyl)methylideneamino]-3,3-bis(phenylsulfanyl)prop-2-enamide is sourced from PubChem (CID 17048539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).