CID 172823804

C23H21FN3O4S3- — CID 172823804

IUPAC—
SMILESCCc1nc(-c2ccc(F)cc2)c(-c2ccnc(N=[S-](=O)c3ccccc3)c2)s1.CS(=O)(=O)O
InChIInChI=1S/C22H17FN3OS2.CH4O3S/c1-2-20-25-21(15-8-10-17(23)11-9-15)22(28-20)16-12-13-24-19(14-16)26-29(27)18-6-4-3-5-7-18;1-5(2,3)4/h3-14H,2H2,1H3;1H3,(H,2,3,4)/q-1;
InChIKeyKSJQTQAKWVAPQJ-UHFFFAOYSA-N
MW518.64 g/mol
LogP5.92
Rot. Bonds5

About CID 172823804

CID 172823804 (PubChem CID 172823804) has the molecular formula C23H21FN3O4S3- and a molecular weight of 518.64 g/mol.

Molecular Properties

Compound NameCID 172823804
PubChem CID172823804
Molecular FormulaC23H21FN3O4S3-
Molecular Weight518.64 g/mol
Exact Mass518.07
IUPAC Name—
SMILESCCc1nc(-c2ccc(F)cc2)c(-c2ccnc(N=[S-](=O)c3ccccc3)c2)s1.CS(=O)(=O)O
InChIInChI=1S/C22H17FN3OS2.CH4O3S/c1-2-20-25-21(15-8-10-17(23)11-9-15)22(28-20)16-12-13-24-19(14-16)26-29(27)18-6-4-3-5-7-18;1-5(2,3)4/h3-14H,2H2,1H3;1H3,(H,2,3,4)/q-1;
InChIKeyKSJQTQAKWVAPQJ-UHFFFAOYSA-N
XLogP5.92
TPSA109.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.64
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 172823804?
The IUPAC name of CID 172823804 (CID 172823804) is not available.
What is the SMILES notation for CID 172823804?
The canonical SMILES for CID 172823804 is CCc1nc(-c2ccc(F)cc2)c(-c2ccnc(N=[S-](=O)c3ccccc3)c2)s1.CS(=O)(=O)O.
What is the InChIKey of CID 172823804?
The InChIKey is KSJQTQAKWVAPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN3OS2.CH4O3S/c1-2-20-25-21(15-8-10-17(23)11-9-15)22(28-20)16-12-13-24-19(14-16)26-29(27)18-6-4-3-5-7-18;1-5(2,3)4/h3-14H,2H2,1H3;1H3,(H,2,3,4)/q-1;.
What are the key properties of CID 172823804?
CID 172823804 has a molecular weight of 518.64 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172823804 is sourced from PubChem (CID 172823804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).