CID 123729735

C23H18FN4O4S2- — CID 123729735

IUPAC—
SMILESC=[S-](=O)NC(=O)c1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)c2s1
InChIInChI=1S/C23H18FN4O4S2/c1-13-3-8-16(24)17(11-13)27-23(30)26-14-4-6-15(7-5-14)32-19-9-10-25-18-12-20(33-21(18)19)22(29)28-34(2)31/h3-12H,2H2,1H3,(H2,26,27,30)(H,28,29,31)/q-1
InChIKeyJCGIJCROUUUKKG-UHFFFAOYSA-N
MW497.55 g/mol
LogP5.22
Rot. Bonds6

About CID 123729735

CID 123729735 (PubChem CID 123729735) has the molecular formula C23H18FN4O4S2- and a molecular weight of 497.55 g/mol.

Molecular Properties

Compound NameCID 123729735
PubChem CID123729735
Molecular FormulaC23H18FN4O4S2-
Molecular Weight497.55 g/mol
Exact Mass497.08
IUPAC Name—
SMILESC=[S-](=O)NC(=O)c1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)c2s1
InChIInChI=1S/C23H18FN4O4S2/c1-13-3-8-16(24)17(11-13)27-23(30)26-14-4-6-15(7-5-14)32-19-9-10-25-18-12-20(33-21(18)19)22(29)28-34(2)31/h3-12H,2H2,1H3,(H2,26,27,30)(H,28,29,31)/q-1
InChIKeyJCGIJCROUUUKKG-UHFFFAOYSA-N
XLogP5.22
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.55
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 123729735?
The IUPAC name of CID 123729735 (CID 123729735) is not available.
What is the SMILES notation for CID 123729735?
The canonical SMILES for CID 123729735 is C=[S-](=O)NC(=O)c1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)c2s1.
What is the InChIKey of CID 123729735?
The InChIKey is JCGIJCROUUUKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN4O4S2/c1-13-3-8-16(24)17(11-13)27-23(30)26-14-4-6-15(7-5-14)32-19-9-10-25-18-12-20(33-21(18)19)22(29)28-34(2)31/h3-12H,2H2,1H3,(H2,26,27,30)(H,28,29,31)/q-1.
What are the key properties of CID 123729735?
CID 123729735 has a molecular weight of 497.55 g/mol, XLogP of 5.22, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123729735 is sourced from PubChem (CID 123729735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).