3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-nitro-4-phenyl-1H-quinolin-2-one

C17H11N5O3S2 — CID 7338678

IUPAC3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-nitro-4-phenyl-1H-quinolin-2-one
SMILESNc1nnc(Sc2c(-c3ccccc3)c3ccc([N+](=O)[O-])cc3[nH]c2=O)s1
InChIInChI=1S/C17H11N5O3S2/c18-16-20-21-17(27-16)26-14-13(9-4-2-1-3-5-9)11-7-6-10(22(24)25)8-12(11)19-15(14)23/h1-8H,(H2,18,20)(H,19,23)
InChIKeySIPJPFUPDXLJNY-UHFFFAOYSA-N
MW397.44 g/mol
LogP3.69
Rot. Bonds4

About 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-nitro-4-phenyl-1H-quinolin-2-one

3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-nitro-4-phenyl-1H-quinolin-2-one (PubChem CID 7338678) has the molecular formula C17H11N5O3S2 and a molecular weight of 397.44 g/mol. Its IUPAC name is 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-nitro-4-phenyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-nitro-4-phenyl-1H-quinolin-2-one
PubChem CID7338678
Molecular FormulaC17H11N5O3S2
Molecular Weight397.44 g/mol
Exact Mass397.03
IUPAC Name3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-nitro-4-phenyl-1H-quinolin-2-one
SMILESNc1nnc(Sc2c(-c3ccccc3)c3ccc([N+](=O)[O-])cc3[nH]c2=O)s1
InChIInChI=1S/C17H11N5O3S2/c18-16-20-21-17(27-16)26-14-13(9-4-2-1-3-5-9)11-7-6-10(22(24)25)8-12(11)19-15(14)23/h1-8H,(H2,18,20)(H,19,23)
InChIKeySIPJPFUPDXLJNY-UHFFFAOYSA-N
XLogP3.69
TPSA127.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-nitro-4-phenyl-1H-quinolin-2-one?
The IUPAC name of 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-nitro-4-phenyl-1H-quinolin-2-one (CID 7338678) is 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-nitro-4-phenyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-nitro-4-phenyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-nitro-4-phenyl-1H-quinolin-2-one is Nc1nnc(Sc2c(-c3ccccc3)c3ccc([N+](=O)[O-])cc3[nH]c2=O)s1.
What is the InChIKey of 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-nitro-4-phenyl-1H-quinolin-2-one?
The InChIKey is SIPJPFUPDXLJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N5O3S2/c18-16-20-21-17(27-16)26-14-13(9-4-2-1-3-5-9)11-7-6-10(22(24)25)8-12(11)19-15(14)23/h1-8H,(H2,18,20)(H,19,23).
What are the key properties of 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-nitro-4-phenyl-1H-quinolin-2-one?
3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-nitro-4-phenyl-1H-quinolin-2-one has a molecular weight of 397.44 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-nitro-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 7338678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).