benzhydryl 2-[2-chlorosulfinyl-3-[(2-cyanoacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate

C24H22ClN3O5S — CID 20569485

IUPACbenzhydryl 2-[2-chlorosulfinyl-3-[(2-cyanoacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
SMILESC=C(C)C(C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)C(NC(=O)CC#N)C1S(=O)Cl
InChIInChI=1S/C24H22ClN3O5S/c1-15(2)20(28-22(30)19(23(28)34(25)32)27-18(29)13-14-26)24(31)33-21(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,19-21,23H,1,13H2,2H3,(H,27,29)
InChIKeyRJIBHUYLYNIEOP-UHFFFAOYSA-N
MW499.98 g/mol
LogP2.73
Rot. Bonds9

About benzhydryl 2-[2-chlorosulfinyl-3-[(2-cyanoacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate

benzhydryl 2-[2-chlorosulfinyl-3-[(2-cyanoacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate (PubChem CID 20569485) has the molecular formula C24H22ClN3O5S and a molecular weight of 499.98 g/mol. Its IUPAC name is benzhydryl 2-[2-chlorosulfinyl-3-[(2-cyanoacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate.

Molecular Properties

Compound Namebenzhydryl 2-[2-chlorosulfinyl-3-[(2-cyanoacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
PubChem CID20569485
Molecular FormulaC24H22ClN3O5S
Molecular Weight499.98 g/mol
Exact Mass499.10
IUPAC Namebenzhydryl 2-[2-chlorosulfinyl-3-[(2-cyanoacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
SMILESC=C(C)C(C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)C(NC(=O)CC#N)C1S(=O)Cl
InChIInChI=1S/C24H22ClN3O5S/c1-15(2)20(28-22(30)19(23(28)34(25)32)27-18(29)13-14-26)24(31)33-21(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,19-21,23H,1,13H2,2H3,(H,27,29)
InChIKeyRJIBHUYLYNIEOP-UHFFFAOYSA-N
XLogP2.73
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.98
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzhydryl 2-[2-chlorosulfinyl-3-[(2-cyanoacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?
The IUPAC name of benzhydryl 2-[2-chlorosulfinyl-3-[(2-cyanoacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate (CID 20569485) is benzhydryl 2-[2-chlorosulfinyl-3-[(2-cyanoacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate.
What is the SMILES notation for benzhydryl 2-[2-chlorosulfinyl-3-[(2-cyanoacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?
The canonical SMILES for benzhydryl 2-[2-chlorosulfinyl-3-[(2-cyanoacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate is C=C(C)C(C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)C(NC(=O)CC#N)C1S(=O)Cl.
What is the InChIKey of benzhydryl 2-[2-chlorosulfinyl-3-[(2-cyanoacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?
The InChIKey is RJIBHUYLYNIEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O5S/c1-15(2)20(28-22(30)19(23(28)34(25)32)27-18(29)13-14-26)24(31)33-21(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,19-21,23H,1,13H2,2H3,(H,27,29).
What are the key properties of benzhydryl 2-[2-chlorosulfinyl-3-[(2-cyanoacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?
benzhydryl 2-[2-chlorosulfinyl-3-[(2-cyanoacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate has a molecular weight of 499.98 g/mol, XLogP of 2.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 2-[2-chlorosulfinyl-3-[(2-cyanoacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate is sourced from PubChem (CID 20569485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).