2-[(E)-[1-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]-3-phenylpyrazol-4-yl]methylideneamino]guanidine

C24H18FN7OS — CID 171350816

IUPAC2-[(E)-[1-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]-3-phenylpyrazol-4-yl]methylideneamino]guanidine
SMILESNC(N)=N/N=C/c1cn(-c2nc3ccc(Oc4ccc(F)cc4)cc3s2)nc1-c1ccccc1
InChIInChI=1S/C24H18FN7OS/c25-17-6-8-18(9-7-17)33-19-10-11-20-21(12-19)34-24(29-20)32-14-16(13-28-30-23(26)27)22(31-32)15-4-2-1-3-5-15/h1-14H,(H4,26,27,30)/b28-13+
InChIKeyYPNICFQGQHAWQJ-XODNFHPESA-N
MW471.52 g/mol
LogP4.69
Rot. Bonds6

About 2-[(E)-[1-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]-3-phenylpyrazol-4-yl]methylideneamino]guanidine

2-[(E)-[1-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]-3-phenylpyrazol-4-yl]methylideneamino]guanidine (PubChem CID 171350816) has the molecular formula C24H18FN7OS and a molecular weight of 471.52 g/mol. Its IUPAC name is 2-[(E)-[1-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]-3-phenylpyrazol-4-yl]methylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-[1-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]-3-phenylpyrazol-4-yl]methylideneamino]guanidine
PubChem CID171350816
Molecular FormulaC24H18FN7OS
Molecular Weight471.52 g/mol
Exact Mass471.13
IUPAC Name2-[(E)-[1-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]-3-phenylpyrazol-4-yl]methylideneamino]guanidine
SMILESNC(N)=N/N=C/c1cn(-c2nc3ccc(Oc4ccc(F)cc4)cc3s2)nc1-c1ccccc1
InChIInChI=1S/C24H18FN7OS/c25-17-6-8-18(9-7-17)33-19-10-11-20-21(12-19)34-24(29-20)32-14-16(13-28-30-23(26)27)22(31-32)15-4-2-1-3-5-15/h1-14H,(H4,26,27,30)/b28-13+
InChIKeyYPNICFQGQHAWQJ-XODNFHPESA-N
XLogP4.69
TPSA116.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[1-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]-3-phenylpyrazol-4-yl]methylideneamino]guanidine?
The IUPAC name of 2-[(E)-[1-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]-3-phenylpyrazol-4-yl]methylideneamino]guanidine (CID 171350816) is 2-[(E)-[1-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]-3-phenylpyrazol-4-yl]methylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-[1-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]-3-phenylpyrazol-4-yl]methylideneamino]guanidine?
The canonical SMILES for 2-[(E)-[1-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]-3-phenylpyrazol-4-yl]methylideneamino]guanidine is NC(N)=N/N=C/c1cn(-c2nc3ccc(Oc4ccc(F)cc4)cc3s2)nc1-c1ccccc1.
What is the InChIKey of 2-[(E)-[1-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]-3-phenylpyrazol-4-yl]methylideneamino]guanidine?
The InChIKey is YPNICFQGQHAWQJ-XODNFHPESA-N. The full InChI is InChI=1S/C24H18FN7OS/c25-17-6-8-18(9-7-17)33-19-10-11-20-21(12-19)34-24(29-20)32-14-16(13-28-30-23(26)27)22(31-32)15-4-2-1-3-5-15/h1-14H,(H4,26,27,30)/b28-13+.
What are the key properties of 2-[(E)-[1-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]-3-phenylpyrazol-4-yl]methylideneamino]guanidine?
2-[(E)-[1-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]-3-phenylpyrazol-4-yl]methylideneamino]guanidine has a molecular weight of 471.52 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[1-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]-3-phenylpyrazol-4-yl]methylideneamino]guanidine is sourced from PubChem (CID 171350816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).