CID 123457076

C13H12F3N4O4S- — CID 123457076

IUPAC—
SMILESCN1N=C(c2ccc(/[S-](=O)=N/C(=O)C(F)(F)F)cc2)C(C)(NO)C1=O
InChIInChI=1S/C13H12F3N4O4S/c1-12(19-23)9(17-20(2)11(12)22)7-3-5-8(6-4-7)25(24)18-10(21)13(14,15)16/h3-6,19,23H,1-2H3/q-1
InChIKeyNWMMIWPBXHATPA-UHFFFAOYSA-N
MW377.32 g/mol
LogP1.20
Rot. Bonds3

About CID 123457076

CID 123457076 (PubChem CID 123457076) has the molecular formula C13H12F3N4O4S- and a molecular weight of 377.32 g/mol.

Molecular Properties

Compound NameCID 123457076
PubChem CID123457076
Molecular FormulaC13H12F3N4O4S-
Molecular Weight377.32 g/mol
Exact Mass377.05
IUPAC Name—
SMILESCN1N=C(c2ccc(/[S-](=O)=N/C(=O)C(F)(F)F)cc2)C(C)(NO)C1=O
InChIInChI=1S/C13H12F3N4O4S/c1-12(19-23)9(17-20(2)11(12)22)7-3-5-8(6-4-7)25(24)18-10(21)13(14,15)16/h3-6,19,23H,1-2H3/q-1
InChIKeyNWMMIWPBXHATPA-UHFFFAOYSA-N
XLogP1.20
TPSA111.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 123457076?
The IUPAC name of CID 123457076 (CID 123457076) is not available.
What is the SMILES notation for CID 123457076?
The canonical SMILES for CID 123457076 is CN1N=C(c2ccc(/[S-](=O)=N/C(=O)C(F)(F)F)cc2)C(C)(NO)C1=O.
What is the InChIKey of CID 123457076?
The InChIKey is NWMMIWPBXHATPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N4O4S/c1-12(19-23)9(17-20(2)11(12)22)7-3-5-8(6-4-7)25(24)18-10(21)13(14,15)16/h3-6,19,23H,1-2H3/q-1.
What are the key properties of CID 123457076?
CID 123457076 has a molecular weight of 377.32 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123457076 is sourced from PubChem (CID 123457076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).