CID 161399438

C21H18FKN3O5S2 — CID 161399438

IUPAC—
SMILESCNS(=O)(=O)c1cccc(C(N)c2c(C)c3ccc(Oc4nccs4)cc3oc2=O)c1F.[K]
InChIInChI=1S/C21H18FN3O5S2.K/c1-11-13-7-6-12(29-21-25-8-9-31-21)10-15(13)30-20(26)17(11)19(23)14-4-3-5-16(18(14)22)32(27,28)24-2;/h3-10,19,24H,23H2,1-2H3;
InChIKeyRRUDRPBXGGJGBM-UHFFFAOYSA-N
MW514.62 g/mol
LogP3.06
Rot. Bonds6

About CID 161399438

CID 161399438 (PubChem CID 161399438) has the molecular formula C21H18FKN3O5S2 and a molecular weight of 514.62 g/mol.

Molecular Properties

Compound NameCID 161399438
PubChem CID161399438
Molecular FormulaC21H18FKN3O5S2
Molecular Weight514.62 g/mol
Exact Mass514.03
IUPAC Name—
SMILESCNS(=O)(=O)c1cccc(C(N)c2c(C)c3ccc(Oc4nccs4)cc3oc2=O)c1F.[K]
InChIInChI=1S/C21H18FN3O5S2.K/c1-11-13-7-6-12(29-21-25-8-9-31-21)10-15(13)30-20(26)17(11)19(23)14-4-3-5-16(18(14)22)32(27,28)24-2;/h3-10,19,24H,23H2,1-2H3;
InChIKeyRRUDRPBXGGJGBM-UHFFFAOYSA-N
XLogP3.06
TPSA124.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 161399438?
The IUPAC name of CID 161399438 (CID 161399438) is not available.
What is the SMILES notation for CID 161399438?
The canonical SMILES for CID 161399438 is CNS(=O)(=O)c1cccc(C(N)c2c(C)c3ccc(Oc4nccs4)cc3oc2=O)c1F.[K].
What is the InChIKey of CID 161399438?
The InChIKey is RRUDRPBXGGJGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O5S2.K/c1-11-13-7-6-12(29-21-25-8-9-31-21)10-15(13)30-20(26)17(11)19(23)14-4-3-5-16(18(14)22)32(27,28)24-2;/h3-10,19,24H,23H2,1-2H3;.
What are the key properties of CID 161399438?
CID 161399438 has a molecular weight of 514.62 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161399438 is sourced from PubChem (CID 161399438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).