[(Z)-[[4-(N-[3-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-6-cyclopentylsulfanylnaphthalen-1-yl]anilino)phenyl]-phenylmethylidene]amino] acetate

C45H39N3O4S — CID 145264451

IUPAC[(Z)-[[4-(N-[3-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-6-cyclopentylsulfanylnaphthalen-1-yl]anilino)phenyl]-phenylmethylidene]amino] acetate
SMILESCC(=O)O/N=C(/c1ccccc1)c1ccc(N(c2ccccc2)c2cc(/C(=N\OC(C)=O)c3ccccc3)cc3cc(SC4CCCC4)ccc23)cc1
InChIInChI=1S/C45H39N3O4S/c1-31(49)51-46-44(33-14-6-3-7-15-33)35-22-24-39(25-23-35)48(38-18-10-5-11-19-38)43-30-37(45(47-52-32(2)50)34-16-8-4-9-17-34)28-36-29-41(26-27-42(36)43)53-40-20-12-13-21-40/h3-11,14-19,22-30,40H,12-13,20-21H2,1-2H3/b46-44-,47-45-
InChIKeyZUZGQSDKNRKMJL-JWWXKWLGSA-N
MW717.89 g/mol
LogP10.98
Rot. Bonds11

About [(Z)-[[4-(N-[3-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-6-cyclopentylsulfanylnaphthalen-1-yl]anilino)phenyl]-phenylmethylidene]amino] acetate

[(Z)-[[4-(N-[3-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-6-cyclopentylsulfanylnaphthalen-1-yl]anilino)phenyl]-phenylmethylidene]amino] acetate (PubChem CID 145264451) has the molecular formula C45H39N3O4S and a molecular weight of 717.89 g/mol. Its IUPAC name is [(Z)-[[4-(N-[3-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-6-cyclopentylsulfanylnaphthalen-1-yl]anilino)phenyl]-phenylmethylidene]amino] acetate.

Molecular Properties

Compound Name[(Z)-[[4-(N-[3-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-6-cyclopentylsulfanylnaphthalen-1-yl]anilino)phenyl]-phenylmethylidene]amino] acetate
PubChem CID145264451
Molecular FormulaC45H39N3O4S
Molecular Weight717.89 g/mol
Exact Mass717.27
IUPAC Name[(Z)-[[4-(N-[3-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-6-cyclopentylsulfanylnaphthalen-1-yl]anilino)phenyl]-phenylmethylidene]amino] acetate
SMILESCC(=O)O/N=C(/c1ccccc1)c1ccc(N(c2ccccc2)c2cc(/C(=N\OC(C)=O)c3ccccc3)cc3cc(SC4CCCC4)ccc23)cc1
InChIInChI=1S/C45H39N3O4S/c1-31(49)51-46-44(33-14-6-3-7-15-33)35-22-24-39(25-23-35)48(38-18-10-5-11-19-38)43-30-37(45(47-52-32(2)50)34-16-8-4-9-17-34)28-36-29-41(26-27-42(36)43)53-40-20-12-13-21-40/h3-11,14-19,22-30,40H,12-13,20-21H2,1-2H3/b46-44-,47-45-
InChIKeyZUZGQSDKNRKMJL-JWWXKWLGSA-N
XLogP10.98
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.89
LogP ≤ 510.98
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-[5-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-2-(2-cyclohexylethylsulfanyl)-N-naphthalen-1-ylanilino]phenyl]-phenylmethylidene]amino] acetate
CID 145264445
[(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)-1-[4-[3-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-N-[6-(2-phenylacetyl)naphthalen-1-yl]anilino]phenyl]ethylideneamino] acetate
CID 145264431
[(Z)-[[3-[4-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-3-[2-hydroxyethyl(methyl)carbamoyl]-N-naphthalen-1-ylanilino]phenyl]-phenylmethylidene]amino] acetate
CID 145264444
[(E)-1-[1-[4-[(Z)-N-acetyloxy-C-(1H-pyrrol-2-yl)carbonimidoyl]phenyl]-6-cyclohexylsulfanylindol-3-yl]heptylideneamino] acetate
CID 145280291
[(Z)-1-[4-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-N-[6-(diethylamino)naphthalen-1-yl]anilino]phenyl]ethylideneamino] acetate
CID 145264488
1-(4-cyclohexylsulfanylphenyl)ethanone
CID 60885973
[(E)-1-phenylethylideneamino] acetate
CID 5392489
3-(4-cyclohexylsulfanylphenyl)-N,N-diethyl-2-methyl-3-phenylprop-2-en-1-amine
CID 54280372
[[[2-amino-3-(dimethylsulfamoyl)benzimidazol-5-yl]-phenylmethylidene]amino] acetate
CID 54537340
[(Z)-[2-oxo-1-phenyl-2-(4-phenylsulfanylphenyl)ethylidene]amino] acetate
CID 90823114
1-(4-cyclopentylsulfanylphenyl)propan-1-one
CID 82496466

Frequently Asked Questions

What is the IUPAC name of [(Z)-[[4-(N-[3-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-6-cyclopentylsulfanylnaphthalen-1-yl]anilino)phenyl]-phenylmethylidene]amino] acetate?
The IUPAC name of [(Z)-[[4-(N-[3-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-6-cyclopentylsulfanylnaphthalen-1-yl]anilino)phenyl]-phenylmethylidene]amino] acetate (CID 145264451) is [(Z)-[[4-(N-[3-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-6-cyclopentylsulfanylnaphthalen-1-yl]anilino)phenyl]-phenylmethylidene]amino] acetate.
What is the SMILES notation for [(Z)-[[4-(N-[3-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-6-cyclopentylsulfanylnaphthalen-1-yl]anilino)phenyl]-phenylmethylidene]amino] acetate?
The canonical SMILES for [(Z)-[[4-(N-[3-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-6-cyclopentylsulfanylnaphthalen-1-yl]anilino)phenyl]-phenylmethylidene]amino] acetate is CC(=O)O/N=C(/c1ccccc1)c1ccc(N(c2ccccc2)c2cc(/C(=N\OC(C)=O)c3ccccc3)cc3cc(SC4CCCC4)ccc23)cc1.
What is the InChIKey of [(Z)-[[4-(N-[3-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-6-cyclopentylsulfanylnaphthalen-1-yl]anilino)phenyl]-phenylmethylidene]amino] acetate?
The InChIKey is ZUZGQSDKNRKMJL-JWWXKWLGSA-N. The full InChI is InChI=1S/C45H39N3O4S/c1-31(49)51-46-44(33-14-6-3-7-15-33)35-22-24-39(25-23-35)48(38-18-10-5-11-19-38)43-30-37(45(47-52-32(2)50)34-16-8-4-9-17-34)28-36-29-41(26-27-42(36)43)53-40-20-12-13-21-40/h3-11,14-19,22-30,40H,12-13,20-21H2,1-2H3/b46-44-,47-45-.
What are the key properties of [(Z)-[[4-(N-[3-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-6-cyclopentylsulfanylnaphthalen-1-yl]anilino)phenyl]-phenylmethylidene]amino] acetate?
[(Z)-[[4-(N-[3-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-6-cyclopentylsulfanylnaphthalen-1-yl]anilino)phenyl]-phenylmethylidene]amino] acetate has a molecular weight of 717.89 g/mol, XLogP of 10.98, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[[4-(N-[3-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-6-cyclopentylsulfanylnaphthalen-1-yl]anilino)phenyl]-phenylmethylidene]amino] acetate is sourced from PubChem (CID 145264451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).