N-[3-[2-(2-fluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]formamide;N'-[[4-(1-fluoroethoxy)phenyl]iminomethyl]-4-(methylamino)-3-phosphanylbenzenecarboximidamide

C31H35F2N6O4PS — CID 178018124

IUPACN-[3-[2-(2-fluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]formamide;N'-[[4-(1-fluoroethoxy)phenyl]iminomethyl]-4-(methylamino)-3-phosphanylbenzenecarboximidamide
SMILESCNc1ccc(/C(N)=N/C=N/c2ccc(OC(C)F)cc2)cc1P.Cc1ccc(COCCF)c(N2C(=O)CS/C2=N\C=O)c1
InChIInChI=1S/C17H20FN4OP.C14H15FN2O3S/c1-11(18)23-14-6-4-13(5-7-14)21-10-22-17(19)12-3-8-15(20-2)16(24)9-12;1-10-2-3-11(7-20-5-4-15)12(6-10)17-13(19)8-21-14(17)16-9-18/h3-11,20H,24H2,1-2H3,(H2,19,21,22);2-3,6,9H,4-5,7-8H2,1H3/b;16-14-
InChIKeyPDKJIZKBJFNICH-MFBJMSHQSA-N
MW656.70 g/mol
LogP5.06
Rot. Bonds12

About N-[3-[2-(2-fluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]formamide;N'-[[4-(1-fluoroethoxy)phenyl]iminomethyl]-4-(methylamino)-3-phosphanylbenzenecarboximidamide

N-[3-[2-(2-fluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]formamide;N'-[[4-(1-fluoroethoxy)phenyl]iminomethyl]-4-(methylamino)-3-phosphanylbenzenecarboximidamide (PubChem CID 178018124) has the molecular formula C31H35F2N6O4PS and a molecular weight of 656.70 g/mol. Its IUPAC name is N-[3-[2-(2-fluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]formamide;N'-[[4-(1-fluoroethoxy)phenyl]iminomethyl]-4-(methylamino)-3-phosphanylbenzenecarboximidamide.

Molecular Properties

Compound NameN-[3-[2-(2-fluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]formamide;N'-[[4-(1-fluoroethoxy)phenyl]iminomethyl]-4-(methylamino)-3-phosphanylbenzenecarboximidamide
PubChem CID178018124
Molecular FormulaC31H35F2N6O4PS
Molecular Weight656.70 g/mol
Exact Mass656.21
IUPAC NameN-[3-[2-(2-fluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]formamide;N'-[[4-(1-fluoroethoxy)phenyl]iminomethyl]-4-(methylamino)-3-phosphanylbenzenecarboximidamide
SMILESCNc1ccc(/C(N)=N/C=N/c2ccc(OC(C)F)cc2)cc1P.Cc1ccc(COCCF)c(N2C(=O)CS/C2=N\C=O)c1
InChIInChI=1S/C17H20FN4OP.C14H15FN2O3S/c1-11(18)23-14-6-4-13(5-7-14)21-10-22-17(19)12-3-8-15(20-2)16(24)9-12;1-10-2-3-11(7-20-5-4-15)12(6-10)17-13(19)8-21-14(17)16-9-18/h3-11,20H,24H2,1-2H3,(H2,19,21,22);2-3,6,9H,4-5,7-8H2,1H3/b;16-14-
InChIKeyPDKJIZKBJFNICH-MFBJMSHQSA-N
XLogP5.06
TPSA130.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.70
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_C(3)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-fluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]formamide;N'-[[4-(1-fluoroethoxy)phenyl]iminomethyl]-4-(methylamino)-3-phosphanylbenzenecarboximidamide?
The IUPAC name of N-[3-[2-(2-fluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]formamide;N'-[[4-(1-fluoroethoxy)phenyl]iminomethyl]-4-(methylamino)-3-phosphanylbenzenecarboximidamide (CID 178018124) is N-[3-[2-(2-fluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]formamide;N'-[[4-(1-fluoroethoxy)phenyl]iminomethyl]-4-(methylamino)-3-phosphanylbenzenecarboximidamide.
What is the SMILES notation for N-[3-[2-(2-fluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]formamide;N'-[[4-(1-fluoroethoxy)phenyl]iminomethyl]-4-(methylamino)-3-phosphanylbenzenecarboximidamide?
The canonical SMILES for N-[3-[2-(2-fluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]formamide;N'-[[4-(1-fluoroethoxy)phenyl]iminomethyl]-4-(methylamino)-3-phosphanylbenzenecarboximidamide is CNc1ccc(/C(N)=N/C=N/c2ccc(OC(C)F)cc2)cc1P.Cc1ccc(COCCF)c(N2C(=O)CS/C2=N\C=O)c1.
What is the InChIKey of N-[3-[2-(2-fluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]formamide;N'-[[4-(1-fluoroethoxy)phenyl]iminomethyl]-4-(methylamino)-3-phosphanylbenzenecarboximidamide?
The InChIKey is PDKJIZKBJFNICH-MFBJMSHQSA-N. The full InChI is InChI=1S/C17H20FN4OP.C14H15FN2O3S/c1-11(18)23-14-6-4-13(5-7-14)21-10-22-17(19)12-3-8-15(20-2)16(24)9-12;1-10-2-3-11(7-20-5-4-15)12(6-10)17-13(19)8-21-14(17)16-9-18/h3-11,20H,24H2,1-2H3,(H2,19,21,22);2-3,6,9H,4-5,7-8H2,1H3/b;16-14-.
What are the key properties of N-[3-[2-(2-fluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]formamide;N'-[[4-(1-fluoroethoxy)phenyl]iminomethyl]-4-(methylamino)-3-phosphanylbenzenecarboximidamide?
N-[3-[2-(2-fluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]formamide;N'-[[4-(1-fluoroethoxy)phenyl]iminomethyl]-4-(methylamino)-3-phosphanylbenzenecarboximidamide has a molecular weight of 656.70 g/mol, XLogP of 5.06, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-fluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]formamide;N'-[[4-(1-fluoroethoxy)phenyl]iminomethyl]-4-(methylamino)-3-phosphanylbenzenecarboximidamide is sourced from PubChem (CID 178018124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).