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

C18H19F2N4O5PS — CID 166943803

IUPAC[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfanylamino]methylphosphonic acid
SMILESC/C(=C\c1cc(F)c(Oc2ccc(SNCP(=O)(O)O)cc2)c(F)c1)C(=O)N=C(N)N
InChIInChI=1S/C18H19F2N4O5PS/c1-10(17(25)24-18(21)22)6-11-7-14(19)16(15(20)8-11)29-12-2-4-13(5-3-12)31-23-9-30(26,27)28/h2-8,23H,9H2,1H3,(H2,26,27,28)(H4,21,22,24,25)/b10-6+
InChIKeyMISIQMKKTNFMHC-UXBLZVDNSA-N
MW472.41 g/mol
LogP2.69
Rot. Bonds8

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

[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfanylamino]methylphosphonic acid (PubChem CID 166943803) has the molecular formula C18H19F2N4O5PS and a molecular weight of 472.41 g/mol. Its IUPAC name is [[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfanylamino]methylphosphonic acid.

Molecular Properties

Compound Name[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfanylamino]methylphosphonic acid
PubChem CID166943803
Molecular FormulaC18H19F2N4O5PS
Molecular Weight472.41 g/mol
Exact Mass472.08
IUPAC Name[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfanylamino]methylphosphonic acid
SMILESC/C(=C\c1cc(F)c(Oc2ccc(SNCP(=O)(O)O)cc2)c(F)c1)C(=O)N=C(N)N
InChIInChI=1S/C18H19F2N4O5PS/c1-10(17(25)24-18(21)22)6-11-7-14(19)16(15(20)8-11)29-12-2-4-13(5-3-12)31-23-9-30(26,27)28/h2-8,23H,9H2,1H3,(H2,26,27,28)(H4,21,22,24,25)/b10-6+
InChIKeyMISIQMKKTNFMHC-UXBLZVDNSA-N
XLogP2.69
TPSA160.26 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.41
LogP ≤ 52.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfanylamino]methylphosphonic acid?
The IUPAC name of [[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfanylamino]methylphosphonic acid (CID 166943803) is [[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfanylamino]methylphosphonic acid.
What is the SMILES notation for [[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfanylamino]methylphosphonic acid?
The canonical SMILES for [[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfanylamino]methylphosphonic acid is C/C(=C\c1cc(F)c(Oc2ccc(SNCP(=O)(O)O)cc2)c(F)c1)C(=O)N=C(N)N.
What is the InChIKey of [[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfanylamino]methylphosphonic acid?
The InChIKey is MISIQMKKTNFMHC-UXBLZVDNSA-N. The full InChI is InChI=1S/C18H19F2N4O5PS/c1-10(17(25)24-18(21)22)6-11-7-14(19)16(15(20)8-11)29-12-2-4-13(5-3-12)31-23-9-30(26,27)28/h2-8,23H,9H2,1H3,(H2,26,27,28)(H4,21,22,24,25)/b10-6+.
What are the key properties of [[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfanylamino]methylphosphonic acid?
[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfanylamino]methylphosphonic acid has a molecular weight of 472.41 g/mol, XLogP of 2.69, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfanylamino]methylphosphonic acid is sourced from PubChem (CID 166943803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).