disodium;4-[3-[[3-bromo-4-[[2,2-dimethylpropanoyloxymethoxy(oxido)phosphoryl]-difluoromethyl]phenyl]methyl]-2-imino-1,3-thiazol-4-yl]benzoate

C24H22BrF2N2Na2O7PS — CID 59730542

IUPACdisodium;4-[3-[[3-bromo-4-[[2,2-dimethylpropanoyloxymethoxy(oxido)phosphoryl]-difluoromethyl]phenyl]methyl]-2-imino-1,3-thiazol-4-yl]benzoate
SMILES[H]/N=c1\scc(-c2ccc(C(=O)[O-])cc2)n1Cc1ccc(C(F)(F)P(=O)([O-])OCOC(=O)C(C)(C)C)c(Br)c1.[Na+].[Na+]
InChIInChI=1S/C24H24BrF2N2O7PS.2Na/c1-23(2,3)21(32)35-13-36-37(33,34)24(26,27)17-9-4-14(10-18(17)25)11-29-19(12-38-22(29)28)15-5-7-16(8-6-15)20(30)31;;/h4-10,12,28H,11,13H2,1-3H3,(H,30,31)(H,33,34);;/q;2*+1/p-2/b28-22-;;
InChIKeySWDUPNPDGPWYKV-XMSWGRMRSA-L
MW677.37 g/mol
LogP-1.96
Rot. Bonds9

About disodium;4-[3-[[3-bromo-4-[[2,2-dimethylpropanoyloxymethoxy(oxido)phosphoryl]-difluoromethyl]phenyl]methyl]-2-imino-1,3-thiazol-4-yl]benzoate

disodium;4-[3-[[3-bromo-4-[[2,2-dimethylpropanoyloxymethoxy(oxido)phosphoryl]-difluoromethyl]phenyl]methyl]-2-imino-1,3-thiazol-4-yl]benzoate (PubChem CID 59730542) has the molecular formula C24H22BrF2N2Na2O7PS and a molecular weight of 677.37 g/mol. Its IUPAC name is disodium;4-[3-[[3-bromo-4-[[2,2-dimethylpropanoyloxymethoxy(oxido)phosphoryl]-difluoromethyl]phenyl]methyl]-2-imino-1,3-thiazol-4-yl]benzoate.

Molecular Properties

Compound Namedisodium;4-[3-[[3-bromo-4-[[2,2-dimethylpropanoyloxymethoxy(oxido)phosphoryl]-difluoromethyl]phenyl]methyl]-2-imino-1,3-thiazol-4-yl]benzoate
PubChem CID59730542
Molecular FormulaC24H22BrF2N2Na2O7PS
Molecular Weight677.37 g/mol
Exact Mass675.98
IUPAC Namedisodium;4-[3-[[3-bromo-4-[[2,2-dimethylpropanoyloxymethoxy(oxido)phosphoryl]-difluoromethyl]phenyl]methyl]-2-imino-1,3-thiazol-4-yl]benzoate
SMILES[H]/N=c1\scc(-c2ccc(C(=O)[O-])cc2)n1Cc1ccc(C(F)(F)P(=O)([O-])OCOC(=O)C(C)(C)C)c(Br)c1.[Na+].[Na+]
InChIInChI=1S/C24H24BrF2N2O7PS.2Na/c1-23(2,3)21(32)35-13-36-37(33,34)24(26,27)17-9-4-14(10-18(17)25)11-29-19(12-38-22(29)28)15-5-7-16(8-6-15)20(30)31;;/h4-10,12,28H,11,13H2,1-3H3,(H,30,31)(H,33,34);;/q;2*+1/p-2/b28-22-;;
InChIKeySWDUPNPDGPWYKV-XMSWGRMRSA-L
XLogP-1.96
TPSA144.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.37
LogP ≤ 5-1.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;4-[3-[[3-bromo-4-[[2,2-dimethylpropanoyloxymethoxy(oxido)phosphoryl]-difluoromethyl]phenyl]methyl]-2-imino-1,3-thiazol-4-yl]benzoate?
The IUPAC name of disodium;4-[3-[[3-bromo-4-[[2,2-dimethylpropanoyloxymethoxy(oxido)phosphoryl]-difluoromethyl]phenyl]methyl]-2-imino-1,3-thiazol-4-yl]benzoate (CID 59730542) is disodium;4-[3-[[3-bromo-4-[[2,2-dimethylpropanoyloxymethoxy(oxido)phosphoryl]-difluoromethyl]phenyl]methyl]-2-imino-1,3-thiazol-4-yl]benzoate.
What is the SMILES notation for disodium;4-[3-[[3-bromo-4-[[2,2-dimethylpropanoyloxymethoxy(oxido)phosphoryl]-difluoromethyl]phenyl]methyl]-2-imino-1,3-thiazol-4-yl]benzoate?
The canonical SMILES for disodium;4-[3-[[3-bromo-4-[[2,2-dimethylpropanoyloxymethoxy(oxido)phosphoryl]-difluoromethyl]phenyl]methyl]-2-imino-1,3-thiazol-4-yl]benzoate is [H]/N=c1\scc(-c2ccc(C(=O)[O-])cc2)n1Cc1ccc(C(F)(F)P(=O)([O-])OCOC(=O)C(C)(C)C)c(Br)c1.[Na+].[Na+].
What is the InChIKey of disodium;4-[3-[[3-bromo-4-[[2,2-dimethylpropanoyloxymethoxy(oxido)phosphoryl]-difluoromethyl]phenyl]methyl]-2-imino-1,3-thiazol-4-yl]benzoate?
The InChIKey is SWDUPNPDGPWYKV-XMSWGRMRSA-L. The full InChI is InChI=1S/C24H24BrF2N2O7PS.2Na/c1-23(2,3)21(32)35-13-36-37(33,34)24(26,27)17-9-4-14(10-18(17)25)11-29-19(12-38-22(29)28)15-5-7-16(8-6-15)20(30)31;;/h4-10,12,28H,11,13H2,1-3H3,(H,30,31)(H,33,34);;/q;2*+1/p-2/b28-22-;;.
What are the key properties of disodium;4-[3-[[3-bromo-4-[[2,2-dimethylpropanoyloxymethoxy(oxido)phosphoryl]-difluoromethyl]phenyl]methyl]-2-imino-1,3-thiazol-4-yl]benzoate?
disodium;4-[3-[[3-bromo-4-[[2,2-dimethylpropanoyloxymethoxy(oxido)phosphoryl]-difluoromethyl]phenyl]methyl]-2-imino-1,3-thiazol-4-yl]benzoate has a molecular weight of 677.37 g/mol, XLogP of -1.96, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-[3-[[3-bromo-4-[[2,2-dimethylpropanoyloxymethoxy(oxido)phosphoryl]-difluoromethyl]phenyl]methyl]-2-imino-1,3-thiazol-4-yl]benzoate is sourced from PubChem (CID 59730542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).