CID 159039825

C23H16Cl2KN4O3S2 — CID 159039825

IUPAC—
SMILESCC(=NNC(=O)c1ccc(C(=O)Nc2cccnc2)s1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O.[K]
InChIInChI=1S/C23H16Cl2N4O3S2.K/c1-12(15-11-33-21(20(15)30)13-4-5-16(24)17(25)9-13)28-29-23(32)19-7-6-18(34-19)22(31)27-14-3-2-8-26-10-14;/h2-11,30H,1H3,(H,27,31)(H,29,32);
InChIKeyJVXLLJSYWZDGIU-UHFFFAOYSA-N
MW570.54 g/mol
LogP5.91
Rot. Bonds6

About CID 159039825

CID 159039825 (PubChem CID 159039825) has the molecular formula C23H16Cl2KN4O3S2 and a molecular weight of 570.54 g/mol.

Molecular Properties

Compound NameCID 159039825
PubChem CID159039825
Molecular FormulaC23H16Cl2KN4O3S2
Molecular Weight570.54 g/mol
Exact Mass568.97
IUPAC Name—
SMILESCC(=NNC(=O)c1ccc(C(=O)Nc2cccnc2)s1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O.[K]
InChIInChI=1S/C23H16Cl2N4O3S2.K/c1-12(15-11-33-21(20(15)30)13-4-5-16(24)17(25)9-13)28-29-23(32)19-7-6-18(34-19)22(31)27-14-3-2-8-26-10-14;/h2-11,30H,1H3,(H,27,31)(H,29,32);
InChIKeyJVXLLJSYWZDGIU-UHFFFAOYSA-N
XLogP5.91
TPSA103.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.54
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 CID 159039825?
The IUPAC name of CID 159039825 (CID 159039825) is not available.
What is the SMILES notation for CID 159039825?
The canonical SMILES for CID 159039825 is CC(=NNC(=O)c1ccc(C(=O)Nc2cccnc2)s1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O.[K].
What is the InChIKey of CID 159039825?
The InChIKey is JVXLLJSYWZDGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2N4O3S2.K/c1-12(15-11-33-21(20(15)30)13-4-5-16(24)17(25)9-13)28-29-23(32)19-7-6-18(34-19)22(31)27-14-3-2-8-26-10-14;/h2-11,30H,1H3,(H,27,31)(H,29,32);.
What are the key properties of CID 159039825?
CID 159039825 has a molecular weight of 570.54 g/mol, XLogP of 5.91, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159039825 is sourced from PubChem (CID 159039825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).