[(Z)-[[4-[5-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-2-(2-cyclohexylethylsulfanyl)-N-naphthalen-1-ylanilino]phenyl]-phenylmethylidene]amino] acetate

C48H45N3O4S — CID 145264445

IUPAC[(Z)-[[4-[5-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-2-(2-cyclohexylethylsulfanyl)-N-naphthalen-1-ylanilino]phenyl]-phenylmethylidene]amino] acetate
SMILESCC(=O)O/N=C(/c1ccccc1)c1ccc(N(c2cc(/C(=N\OC(C)=O)c3ccccc3)ccc2SCCC2CCCCC2)c2cccc3ccccc23)cc1
InChIInChI=1S/C48H45N3O4S/c1-34(52)54-49-47(38-18-8-4-9-19-38)40-25-28-42(29-26-40)51(44-24-14-22-37-17-12-13-23-43(37)44)45-33-41(48(50-55-35(2)53)39-20-10-5-11-21-39)27-30-46(45)56-32-31-36-15-6-3-7-16-36/h4-5,8-14,17-30,33,36H,3,6-7,15-16,31-32H2,1-2H3/b49-47-,50-48-
InChIKeyRGYHHKSBADHRAV-ZLUQSPMJSA-N
MW759.97 g/mol
LogP12.00
Rot. Bonds13

About [(Z)-[[4-[5-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-2-(2-cyclohexylethylsulfanyl)-N-naphthalen-1-ylanilino]phenyl]-phenylmethylidene]amino] acetate

[(Z)-[[4-[5-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-2-(2-cyclohexylethylsulfanyl)-N-naphthalen-1-ylanilino]phenyl]-phenylmethylidene]amino] acetate (PubChem CID 145264445) has the molecular formula C48H45N3O4S and a molecular weight of 759.97 g/mol. Its IUPAC name is [(Z)-[[4-[5-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-2-(2-cyclohexylethylsulfanyl)-N-naphthalen-1-ylanilino]phenyl]-phenylmethylidene]amino] acetate.

Molecular Properties

Compound Name[(Z)-[[4-[5-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-2-(2-cyclohexylethylsulfanyl)-N-naphthalen-1-ylanilino]phenyl]-phenylmethylidene]amino] acetate
PubChem CID145264445
Molecular FormulaC48H45N3O4S
Molecular Weight759.97 g/mol
Exact Mass759.31
IUPAC Name[(Z)-[[4-[5-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-2-(2-cyclohexylethylsulfanyl)-N-naphthalen-1-ylanilino]phenyl]-phenylmethylidene]amino] acetate
SMILESCC(=O)O/N=C(/c1ccccc1)c1ccc(N(c2cc(/C(=N\OC(C)=O)c3ccccc3)ccc2SCCC2CCCCC2)c2cccc3ccccc23)cc1
InChIInChI=1S/C48H45N3O4S/c1-34(52)54-49-47(38-18-8-4-9-19-38)40-25-28-42(29-26-40)51(44-24-14-22-37-17-12-13-23-43(37)44)45-33-41(48(50-55-35(2)53)39-20-10-5-11-21-39)27-30-46(45)56-32-31-36-15-6-3-7-16-36/h4-5,8-14,17-30,33,36H,3,6-7,15-16,31-32H2,1-2H3/b49-47-,50-48-
InChIKeyRGYHHKSBADHRAV-ZLUQSPMJSA-N
XLogP12.00
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.97
LogP ≤ 512.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[[4-(N-[3-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-6-cyclopentylsulfanylnaphthalen-1-yl]anilino)phenyl]-phenylmethylidene]amino] acetate
CID 145264451
[(E)-[1-[4-[4-(cyclohexanecarbonyl)-N-[3-(2-methylprop-2-enoyl)naphthalen-1-yl]anilino]phenyl]-1-oxopropan-2-ylidene]amino] acetate
CID 145264375
[(Z)-[[3-[4-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-3-[2-hydroxyethyl(methyl)carbamoyl]-N-naphthalen-1-ylanilino]phenyl]-phenylmethylidene]amino] acetate
CID 145264444
[(Z)-1-[4-[3-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-N-[6-(2-phenylacetyl)naphthalen-1-yl]anilino]phenyl]ethylideneamino] acetate
CID 145264431
[(Z)-1-[4-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-N-[6-(diethylamino)naphthalen-1-yl]anilino]phenyl]ethylideneamino] acetate
CID 145264488
[(Z)-1-[3-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-5-[N-naphthalen-1-yl-3-(3-phenylpropyl)anilino]phenyl]ethylideneamino] acetate
CID 145264436
[[4-cyclopentyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate
CID 123213751
N-[4-[2-[4-(N-naphthalen-1-ylanilino)phenyl]-1,2-diphenylethenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 176548656
bis[3,5-bis(N-naphthalen-1-ylanilino)phenyl]methanone
CID 58240005
[[phenyl-(4-phenylphenyl)methylidene]amino] cyclohexanecarboxylate
CID 5021428
1-N,4-N-dinaphthalen-1-yl-4-N-[4-[N-naphthalen-1-yl-4-(N-naphthalen-1-ylanilino)anilino]phenyl]-1-N-phenylbenzene-1,4-diamine
CID 87744556
3,8-dicyclohexyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-dinaphthalen-1-ylpyrene-1,6-diamine
CID 143848119

Frequently Asked Questions

What is the IUPAC name of [(Z)-[[4-[5-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-2-(2-cyclohexylethylsulfanyl)-N-naphthalen-1-ylanilino]phenyl]-phenylmethylidene]amino] acetate?
The IUPAC name of [(Z)-[[4-[5-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-2-(2-cyclohexylethylsulfanyl)-N-naphthalen-1-ylanilino]phenyl]-phenylmethylidene]amino] acetate (CID 145264445) is [(Z)-[[4-[5-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-2-(2-cyclohexylethylsulfanyl)-N-naphthalen-1-ylanilino]phenyl]-phenylmethylidene]amino] acetate.
What is the SMILES notation for [(Z)-[[4-[5-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-2-(2-cyclohexylethylsulfanyl)-N-naphthalen-1-ylanilino]phenyl]-phenylmethylidene]amino] acetate?
The canonical SMILES for [(Z)-[[4-[5-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-2-(2-cyclohexylethylsulfanyl)-N-naphthalen-1-ylanilino]phenyl]-phenylmethylidene]amino] acetate is CC(=O)O/N=C(/c1ccccc1)c1ccc(N(c2cc(/C(=N\OC(C)=O)c3ccccc3)ccc2SCCC2CCCCC2)c2cccc3ccccc23)cc1.
What is the InChIKey of [(Z)-[[4-[5-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-2-(2-cyclohexylethylsulfanyl)-N-naphthalen-1-ylanilino]phenyl]-phenylmethylidene]amino] acetate?
The InChIKey is RGYHHKSBADHRAV-ZLUQSPMJSA-N. The full InChI is InChI=1S/C48H45N3O4S/c1-34(52)54-49-47(38-18-8-4-9-19-38)40-25-28-42(29-26-40)51(44-24-14-22-37-17-12-13-23-43(37)44)45-33-41(48(50-55-35(2)53)39-20-10-5-11-21-39)27-30-46(45)56-32-31-36-15-6-3-7-16-36/h4-5,8-14,17-30,33,36H,3,6-7,15-16,31-32H2,1-2H3/b49-47-,50-48-.
What are the key properties of [(Z)-[[4-[5-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-2-(2-cyclohexylethylsulfanyl)-N-naphthalen-1-ylanilino]phenyl]-phenylmethylidene]amino] acetate?
[(Z)-[[4-[5-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-2-(2-cyclohexylethylsulfanyl)-N-naphthalen-1-ylanilino]phenyl]-phenylmethylidene]amino] acetate has a molecular weight of 759.97 g/mol, XLogP of 12.00, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[[4-[5-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-2-(2-cyclohexylethylsulfanyl)-N-naphthalen-1-ylanilino]phenyl]-phenylmethylidene]amino] acetate is sourced from PubChem (CID 145264445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).