(4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(2,4-dichlorophenyl)methylideneamino]-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate

C29H25Cl3N2O6S2 — CID 139603768

IUPAC(4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(2,4-dichlorophenyl)methylideneamino]-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate
SMILESC=C(CCl)C(C(=O)OCc1ccc(OC)cc1)N1C(=O)C(/N=C/c2ccc(Cl)cc2Cl)C1SS(=O)(=O)c1ccccc1
InChIInChI=1S/C29H25Cl3N2O6S2/c1-18(15-30)26(29(36)40-17-19-8-12-22(39-2)13-9-19)34-27(35)25(33-16-20-10-11-21(31)14-24(20)32)28(34)41-42(37,38)23-6-4-3-5-7-23/h3-14,16,25-26,28H,1,15,17H2,2H3/b33-16+
InChIKeyLXWQXRNTWLLQOP-MHDJOFBISA-N
MW668.02 g/mol
LogP5.99
Rot. Bonds12

About (4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(2,4-dichlorophenyl)methylideneamino]-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate

(4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(2,4-dichlorophenyl)methylideneamino]-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate (PubChem CID 139603768) has the molecular formula C29H25Cl3N2O6S2 and a molecular weight of 668.02 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(2,4-dichlorophenyl)methylideneamino]-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(2,4-dichlorophenyl)methylideneamino]-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate
PubChem CID139603768
Molecular FormulaC29H25Cl3N2O6S2
Molecular Weight668.02 g/mol
Exact Mass666.02
IUPAC Name(4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(2,4-dichlorophenyl)methylideneamino]-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate
SMILESC=C(CCl)C(C(=O)OCc1ccc(OC)cc1)N1C(=O)C(/N=C/c2ccc(Cl)cc2Cl)C1SS(=O)(=O)c1ccccc1
InChIInChI=1S/C29H25Cl3N2O6S2/c1-18(15-30)26(29(36)40-17-19-8-12-22(39-2)13-9-19)34-27(35)25(33-16-20-10-11-21(31)14-24(20)32)28(34)41-42(37,38)23-6-4-3-5-7-23/h3-14,16,25-26,28H,1,15,17H2,2H3/b33-16+
InChIKeyLXWQXRNTWLLQOP-MHDJOFBISA-N
XLogP5.99
TPSA102.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.02
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl)methyl 3-(chloromethyl)-2-[3-[(4-fluorophenyl)methylideneamino]-2-(4-methylphenyl)sulfonylsulfanyl-4-oxoazetidin-1-yl]but-3-enoate
CID 139603780
(4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(3,5-difluorophenyl)methylideneamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
CID 139603791
(4-methoxyphenyl)methyl (Z)-2-[(2R,3R)-2-(benzenesulfonylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-4-chloro-3-(4-methylphenyl)sulfonyloxybut-2-enoate
CID 10509480
2,4-dichlorobenzaldehyde;2-(4-methoxyphenyl)ethanamine
CID 23291615
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626
3-benzoyl-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,4-dione
CID 15149331
[3-amino-1-(3-methyl-1-oxo-1-phenylmethoxybut-3-en-2-yl)-4-oxoazetidin-2-yl]sulfanyl-chloromercury
CID 70520874
2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 30209868
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125051191
(4-methoxyphenyl)methyl 2-[3-[acetyl(cyano)amino]-2-chlorosulfinyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
CID 88774597
(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100599541
(4-chlorophenyl)methyl 3-(benzenesulfonamido)propanoate
CID 7913012

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(2,4-dichlorophenyl)methylideneamino]-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate?
The IUPAC name of (4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(2,4-dichlorophenyl)methylideneamino]-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate (CID 139603768) is (4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(2,4-dichlorophenyl)methylideneamino]-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate.
What is the SMILES notation for (4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(2,4-dichlorophenyl)methylideneamino]-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate?
The canonical SMILES for (4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(2,4-dichlorophenyl)methylideneamino]-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate is C=C(CCl)C(C(=O)OCc1ccc(OC)cc1)N1C(=O)C(/N=C/c2ccc(Cl)cc2Cl)C1SS(=O)(=O)c1ccccc1.
What is the InChIKey of (4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(2,4-dichlorophenyl)methylideneamino]-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate?
The InChIKey is LXWQXRNTWLLQOP-MHDJOFBISA-N. The full InChI is InChI=1S/C29H25Cl3N2O6S2/c1-18(15-30)26(29(36)40-17-19-8-12-22(39-2)13-9-19)34-27(35)25(33-16-20-10-11-21(31)14-24(20)32)28(34)41-42(37,38)23-6-4-3-5-7-23/h3-14,16,25-26,28H,1,15,17H2,2H3/b33-16+.
What are the key properties of (4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(2,4-dichlorophenyl)methylideneamino]-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate?
(4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(2,4-dichlorophenyl)methylideneamino]-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate has a molecular weight of 668.02 g/mol, XLogP of 5.99, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(2,4-dichlorophenyl)methylideneamino]-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate is sourced from PubChem (CID 139603768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).