CID 162320545

C19H13ClF2KN2O2S — CID 162320545

IUPAC—
SMILESCc1nn(Cc2csc3ccc(Cl)cc23)c2cc(OC(=O)C(F)F)ccc12.[K]
InChIInChI=1S/C19H13ClF2N2O2S.K/c1-10-14-4-3-13(26-19(25)18(21)22)7-16(14)24(23-10)8-11-9-27-17-5-2-12(20)6-15(11)17;/h2-7,9,18H,8H2,1H3;
InChIKeyPJAYIYYUSXIFMO-UHFFFAOYSA-N
MW445.94 g/mol
LogP5.05
Rot. Bonds4

About CID 162320545

CID 162320545 (PubChem CID 162320545) has the molecular formula C19H13ClF2KN2O2S and a molecular weight of 445.94 g/mol.

Molecular Properties

Compound NameCID 162320545
PubChem CID162320545
Molecular FormulaC19H13ClF2KN2O2S
Molecular Weight445.94 g/mol
Exact Mass445.00
IUPAC Name—
SMILESCc1nn(Cc2csc3ccc(Cl)cc23)c2cc(OC(=O)C(F)F)ccc12.[K]
InChIInChI=1S/C19H13ClF2N2O2S.K/c1-10-14-4-3-13(26-19(25)18(21)22)7-16(14)24(23-10)8-11-9-27-17-5-2-12(20)6-15(11)17;/h2-7,9,18H,8H2,1H3;
InChIKeyPJAYIYYUSXIFMO-UHFFFAOYSA-N
XLogP5.05
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.94
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162320545?
The IUPAC name of CID 162320545 (CID 162320545) is not available.
What is the SMILES notation for CID 162320545?
The canonical SMILES for CID 162320545 is Cc1nn(Cc2csc3ccc(Cl)cc23)c2cc(OC(=O)C(F)F)ccc12.[K].
What is the InChIKey of CID 162320545?
The InChIKey is PJAYIYYUSXIFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF2N2O2S.K/c1-10-14-4-3-13(26-19(25)18(21)22)7-16(14)24(23-10)8-11-9-27-17-5-2-12(20)6-15(11)17;/h2-7,9,18H,8H2,1H3;.
What are the key properties of CID 162320545?
CID 162320545 has a molecular weight of 445.94 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162320545 is sourced from PubChem (CID 162320545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).