CID 170415309

C15H12N3O3S- — CID 170415309

IUPAC—
SMILES[H]/N=[S-](=O)/c1ccc(Oc2ccnc3c(OC)nccc23)cc1
InChIInChI=1S/C15H12N3O3S/c1-20-15-14-12(6-8-18-15)13(7-9-17-14)21-10-2-4-11(5-3-10)22(16)19/h2-9,16H,1H3/q-1
InChIKeyZGNWKDBCXMAAEV-UHFFFAOYSA-N
MW314.35 g/mol
LogP3.52
Rot. Bonds4

About CID 170415309

CID 170415309 (PubChem CID 170415309) has the molecular formula C15H12N3O3S- and a molecular weight of 314.35 g/mol.

Molecular Properties

Compound NameCID 170415309
PubChem CID170415309
Molecular FormulaC15H12N3O3S-
Molecular Weight314.35 g/mol
Exact Mass314.06
IUPAC Name—
SMILES[H]/N=[S-](=O)/c1ccc(Oc2ccnc3c(OC)nccc23)cc1
InChIInChI=1S/C15H12N3O3S/c1-20-15-14-12(6-8-18-15)13(7-9-17-14)21-10-2-4-11(5-3-10)22(16)19/h2-9,16H,1H3/q-1
InChIKeyZGNWKDBCXMAAEV-UHFFFAOYSA-N
XLogP3.52
TPSA85.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 170415309?
The IUPAC name of CID 170415309 (CID 170415309) is not available.
What is the SMILES notation for CID 170415309?
The canonical SMILES for CID 170415309 is [H]/N=[S-](=O)/c1ccc(Oc2ccnc3c(OC)nccc23)cc1.
What is the InChIKey of CID 170415309?
The InChIKey is ZGNWKDBCXMAAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N3O3S/c1-20-15-14-12(6-8-18-15)13(7-9-17-14)21-10-2-4-11(5-3-10)22(16)19/h2-9,16H,1H3/q-1.
What are the key properties of CID 170415309?
CID 170415309 has a molecular weight of 314.35 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170415309 is sourced from PubChem (CID 170415309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).