2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfanylamino]ethylphosphonic acid

C19H21F2N4O5PS — CID 166943804

IUPAC2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfanylamino]ethylphosphonic acid
SMILESC/C(=C\c1cc(F)c(Oc2ccc(SNCCP(=O)(O)O)cc2)c(F)c1)C(=O)N=C(N)N
InChIInChI=1S/C19H21F2N4O5PS/c1-11(18(26)25-19(22)23)8-12-9-15(20)17(16(21)10-12)30-13-2-4-14(5-3-13)32-24-6-7-31(27,28)29/h2-5,8-10,24H,6-7H2,1H3,(H2,27,28,29)(H4,22,23,25,26)/b11-8+
InChIKeyUPDBZVUNFHEULV-DHZHZOJOSA-N
MW486.44 g/mol
LogP2.73
Rot. Bonds9

About 2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfanylamino]ethylphosphonic acid

2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfanylamino]ethylphosphonic acid (PubChem CID 166943804) has the molecular formula C19H21F2N4O5PS and a molecular weight of 486.44 g/mol. Its IUPAC name is 2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfanylamino]ethylphosphonic acid.

Molecular Properties

Compound Name2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfanylamino]ethylphosphonic acid
PubChem CID166943804
Molecular FormulaC19H21F2N4O5PS
Molecular Weight486.44 g/mol
Exact Mass486.09
IUPAC Name2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfanylamino]ethylphosphonic acid
SMILESC/C(=C\c1cc(F)c(Oc2ccc(SNCCP(=O)(O)O)cc2)c(F)c1)C(=O)N=C(N)N
InChIInChI=1S/C19H21F2N4O5PS/c1-11(18(26)25-19(22)23)8-12-9-15(20)17(16(21)10-12)30-13-2-4-14(5-3-13)32-24-6-7-31(27,28)29/h2-5,8-10,24H,6-7H2,1H3,(H2,27,28,29)(H4,22,23,25,26)/b11-8+
InChIKeyUPDBZVUNFHEULV-DHZHZOJOSA-N
XLogP2.73
TPSA160.26 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.44
LogP ≤ 52.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfanylamino]ethylphosphonic acid?
The IUPAC name of 2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfanylamino]ethylphosphonic acid (CID 166943804) is 2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfanylamino]ethylphosphonic acid.
What is the SMILES notation for 2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfanylamino]ethylphosphonic acid?
The canonical SMILES for 2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfanylamino]ethylphosphonic acid is C/C(=C\c1cc(F)c(Oc2ccc(SNCCP(=O)(O)O)cc2)c(F)c1)C(=O)N=C(N)N.
What is the InChIKey of 2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfanylamino]ethylphosphonic acid?
The InChIKey is UPDBZVUNFHEULV-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H21F2N4O5PS/c1-11(18(26)25-19(22)23)8-12-9-15(20)17(16(21)10-12)30-13-2-4-14(5-3-13)32-24-6-7-31(27,28)29/h2-5,8-10,24H,6-7H2,1H3,(H2,27,28,29)(H4,22,23,25,26)/b11-8+.
What are the key properties of 2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfanylamino]ethylphosphonic acid?
2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfanylamino]ethylphosphonic acid has a molecular weight of 486.44 g/mol, XLogP of 2.73, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfanylamino]ethylphosphonic acid is sourced from PubChem (CID 166943804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).