N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2,6-difluoro-3-[(5Z,6E)-2-methyl-6-(methylaminomethylimino)-5-[(methylideneamino)methylidene]-3-pyridinyl]aniline

C22H21ClF2N6OS — CID 163369024

IUPACN-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2,6-difluoro-3-[(5Z,6E)-2-methyl-6-(methylaminomethylimino)-5-[(methylideneamino)methylidene]-3-pyridinyl]aniline
SMILESC=N/C=C1/C=C(c2ccc(F)c(NSc3cc(Cl)cnc3OC)c2F)C(C)=N/C1=N/CNC
InChIInChI=1S/C22H21ClF2N6OS/c1-12-16(7-13(9-26-2)21(30-12)29-11-27-3)15-5-6-17(24)20(19(15)25)31-33-18-8-14(23)10-28-22(18)32-4/h5-10,27,31H,2,11H2,1,3-4H3/b13-9-,29-21+
InChIKeyJRQKXAJUFMBIFA-BUJSQOBWSA-N
MW490.97 g/mol
LogP5.16
Rot. Bonds8

About N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2,6-difluoro-3-[(5Z,6E)-2-methyl-6-(methylaminomethylimino)-5-[(methylideneamino)methylidene]-3-pyridinyl]aniline

N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2,6-difluoro-3-[(5Z,6E)-2-methyl-6-(methylaminomethylimino)-5-[(methylideneamino)methylidene]-3-pyridinyl]aniline (PubChem CID 163369024) has the molecular formula C22H21ClF2N6OS and a molecular weight of 490.97 g/mol. Its IUPAC name is N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2,6-difluoro-3-[(5Z,6E)-2-methyl-6-(methylaminomethylimino)-5-[(methylideneamino)methylidene]-3-pyridinyl]aniline.

Molecular Properties

Compound NameN-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2,6-difluoro-3-[(5Z,6E)-2-methyl-6-(methylaminomethylimino)-5-[(methylideneamino)methylidene]-3-pyridinyl]aniline
PubChem CID163369024
Molecular FormulaC22H21ClF2N6OS
Molecular Weight490.97 g/mol
Exact Mass490.12
IUPAC NameN-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2,6-difluoro-3-[(5Z,6E)-2-methyl-6-(methylaminomethylimino)-5-[(methylideneamino)methylidene]-3-pyridinyl]aniline
SMILESC=N/C=C1/C=C(c2ccc(F)c(NSc3cc(Cl)cnc3OC)c2F)C(C)=N/C1=N/CNC
InChIInChI=1S/C22H21ClF2N6OS/c1-12-16(7-13(9-26-2)21(30-12)29-11-27-3)15-5-6-17(24)20(19(15)25)31-33-18-8-14(23)10-28-22(18)32-4/h5-10,27,31H,2,11H2,1,3-4H3/b13-9-,29-21+
InChIKeyJRQKXAJUFMBIFA-BUJSQOBWSA-N
XLogP5.16
TPSA83.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.97
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2,6-difluoro-3-[(5Z,6E)-2-methyl-6-(methylaminomethylimino)-5-[(methylideneamino)methylidene]-3-pyridinyl]aniline?
The IUPAC name of N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2,6-difluoro-3-[(5Z,6E)-2-methyl-6-(methylaminomethylimino)-5-[(methylideneamino)methylidene]-3-pyridinyl]aniline (CID 163369024) is N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2,6-difluoro-3-[(5Z,6E)-2-methyl-6-(methylaminomethylimino)-5-[(methylideneamino)methylidene]-3-pyridinyl]aniline.
What is the SMILES notation for N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2,6-difluoro-3-[(5Z,6E)-2-methyl-6-(methylaminomethylimino)-5-[(methylideneamino)methylidene]-3-pyridinyl]aniline?
The canonical SMILES for N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2,6-difluoro-3-[(5Z,6E)-2-methyl-6-(methylaminomethylimino)-5-[(methylideneamino)methylidene]-3-pyridinyl]aniline is C=N/C=C1/C=C(c2ccc(F)c(NSc3cc(Cl)cnc3OC)c2F)C(C)=N/C1=N/CNC.
What is the InChIKey of N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2,6-difluoro-3-[(5Z,6E)-2-methyl-6-(methylaminomethylimino)-5-[(methylideneamino)methylidene]-3-pyridinyl]aniline?
The InChIKey is JRQKXAJUFMBIFA-BUJSQOBWSA-N. The full InChI is InChI=1S/C22H21ClF2N6OS/c1-12-16(7-13(9-26-2)21(30-12)29-11-27-3)15-5-6-17(24)20(19(15)25)31-33-18-8-14(23)10-28-22(18)32-4/h5-10,27,31H,2,11H2,1,3-4H3/b13-9-,29-21+.
What are the key properties of N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2,6-difluoro-3-[(5Z,6E)-2-methyl-6-(methylaminomethylimino)-5-[(methylideneamino)methylidene]-3-pyridinyl]aniline?
N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2,6-difluoro-3-[(5Z,6E)-2-methyl-6-(methylaminomethylimino)-5-[(methylideneamino)methylidene]-3-pyridinyl]aniline has a molecular weight of 490.97 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2,6-difluoro-3-[(5Z,6E)-2-methyl-6-(methylaminomethylimino)-5-[(methylideneamino)methylidene]-3-pyridinyl]aniline is sourced from PubChem (CID 163369024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).