4-(5-fluoro-6-methoxy-1,3-benzothiazol-2-yl)-5-(5-nitrofuran-2-yl)-1H-pyrazol-3-amine

C15H10FN5O4S — CID 66768035

IUPAC4-(5-fluoro-6-methoxy-1,3-benzothiazol-2-yl)-5-(5-nitrofuran-2-yl)-1H-pyrazol-3-amine
SMILESCOc1cc2sc(-c3c(N)n[nH]c3-c3ccc([N+](=O)[O-])o3)nc2cc1F
InChIInChI=1S/C15H10FN5O4S/c1-24-9-5-10-7(4-6(9)16)18-15(26-10)12-13(19-20-14(12)17)8-2-3-11(25-8)21(22)23/h2-5H,1H3,(H3,17,19,20)
InChIKeyCLCLSYVWFTZWMB-UHFFFAOYSA-N
MW375.34 g/mol
LogP3.58
Rot. Bonds4

About 4-(5-fluoro-6-methoxy-1,3-benzothiazol-2-yl)-5-(5-nitrofuran-2-yl)-1H-pyrazol-3-amine

4-(5-fluoro-6-methoxy-1,3-benzothiazol-2-yl)-5-(5-nitrofuran-2-yl)-1H-pyrazol-3-amine (PubChem CID 66768035) has the molecular formula C15H10FN5O4S and a molecular weight of 375.34 g/mol. Its IUPAC name is 4-(5-fluoro-6-methoxy-1,3-benzothiazol-2-yl)-5-(5-nitrofuran-2-yl)-1H-pyrazol-3-amine.

Molecular Properties

Compound Name4-(5-fluoro-6-methoxy-1,3-benzothiazol-2-yl)-5-(5-nitrofuran-2-yl)-1H-pyrazol-3-amine
PubChem CID66768035
Molecular FormulaC15H10FN5O4S
Molecular Weight375.34 g/mol
Exact Mass375.04
IUPAC Name4-(5-fluoro-6-methoxy-1,3-benzothiazol-2-yl)-5-(5-nitrofuran-2-yl)-1H-pyrazol-3-amine
SMILESCOc1cc2sc(-c3c(N)n[nH]c3-c3ccc([N+](=O)[O-])o3)nc2cc1F
InChIInChI=1S/C15H10FN5O4S/c1-24-9-5-10-7(4-6(9)16)18-15(26-10)12-13(19-20-14(12)17)8-2-3-11(25-8)21(22)23/h2-5H,1H3,(H3,17,19,20)
InChIKeyCLCLSYVWFTZWMB-UHFFFAOYSA-N
XLogP3.58
TPSA133.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 4-(5-fluoro-6-methoxy-1,3-benzothiazol-2-yl)-5-(5-nitrofuran-2-yl)-1H-pyrazol-3-amine?
The IUPAC name of 4-(5-fluoro-6-methoxy-1,3-benzothiazol-2-yl)-5-(5-nitrofuran-2-yl)-1H-pyrazol-3-amine (CID 66768035) is 4-(5-fluoro-6-methoxy-1,3-benzothiazol-2-yl)-5-(5-nitrofuran-2-yl)-1H-pyrazol-3-amine.
What is the SMILES notation for 4-(5-fluoro-6-methoxy-1,3-benzothiazol-2-yl)-5-(5-nitrofuran-2-yl)-1H-pyrazol-3-amine?
The canonical SMILES for 4-(5-fluoro-6-methoxy-1,3-benzothiazol-2-yl)-5-(5-nitrofuran-2-yl)-1H-pyrazol-3-amine is COc1cc2sc(-c3c(N)n[nH]c3-c3ccc([N+](=O)[O-])o3)nc2cc1F.
What is the InChIKey of 4-(5-fluoro-6-methoxy-1,3-benzothiazol-2-yl)-5-(5-nitrofuran-2-yl)-1H-pyrazol-3-amine?
The InChIKey is CLCLSYVWFTZWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FN5O4S/c1-24-9-5-10-7(4-6(9)16)18-15(26-10)12-13(19-20-14(12)17)8-2-3-11(25-8)21(22)23/h2-5H,1H3,(H3,17,19,20).
What are the key properties of 4-(5-fluoro-6-methoxy-1,3-benzothiazol-2-yl)-5-(5-nitrofuran-2-yl)-1H-pyrazol-3-amine?
4-(5-fluoro-6-methoxy-1,3-benzothiazol-2-yl)-5-(5-nitrofuran-2-yl)-1H-pyrazol-3-amine has a molecular weight of 375.34 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-6-methoxy-1,3-benzothiazol-2-yl)-5-(5-nitrofuran-2-yl)-1H-pyrazol-3-amine is sourced from PubChem (CID 66768035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).