CID 158001068

C18H15BClN2O2S — CID 158001068

IUPAC—
SMILESCOc1ccc(CN(C(=O)c2cnc(Cl)s2)c2ccccc2)cc1.[B]
InChIInChI=1S/C18H15ClN2O2S.B/c1-23-15-9-7-13(8-10-15)12-21(14-5-3-2-4-6-14)17(22)16-11-20-18(19)24-16;/h2-11H,12H2,1H3;
InChIKeyDHBLWBSAUKZGKD-UHFFFAOYSA-N
MW369.66 g/mol
LogP4.27
Rot. Bonds5

About CID 158001068

CID 158001068 (PubChem CID 158001068) has the molecular formula C18H15BClN2O2S and a molecular weight of 369.66 g/mol.

Molecular Properties

Compound NameCID 158001068
PubChem CID158001068
Molecular FormulaC18H15BClN2O2S
Molecular Weight369.66 g/mol
Exact Mass369.06
IUPAC Name—
SMILESCOc1ccc(CN(C(=O)c2cnc(Cl)s2)c2ccccc2)cc1.[B]
InChIInChI=1S/C18H15ClN2O2S.B/c1-23-15-9-7-13(8-10-15)12-21(14-5-3-2-4-6-14)17(22)16-11-20-18(19)24-16;/h2-11H,12H2,1H3;
InChIKeyDHBLWBSAUKZGKD-UHFFFAOYSA-N
XLogP4.27
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.66
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 158001068?
The IUPAC name of CID 158001068 (CID 158001068) is not available.
What is the SMILES notation for CID 158001068?
The canonical SMILES for CID 158001068 is COc1ccc(CN(C(=O)c2cnc(Cl)s2)c2ccccc2)cc1.[B].
What is the InChIKey of CID 158001068?
The InChIKey is DHBLWBSAUKZGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O2S.B/c1-23-15-9-7-13(8-10-15)12-21(14-5-3-2-4-6-14)17(22)16-11-20-18(19)24-16;/h2-11H,12H2,1H3;.
What are the key properties of CID 158001068?
CID 158001068 has a molecular weight of 369.66 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158001068 is sourced from PubChem (CID 158001068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).