5-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-3-methyl-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one

C22H17N7O4S — CID 70689657

IUPAC5-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-3-methyl-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCc1noc2c(Cc3ccc([N+](=O)[O-])cc3)nn(Cc3nnc(Nc4ccccc4)s3)c(=O)c12
InChIInChI=1S/C22H17N7O4S/c1-13-19-20(33-27-13)17(11-14-7-9-16(10-8-14)29(31)32)26-28(21(19)30)12-18-24-25-22(34-18)23-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,23,25)
InChIKeyRHRCRBLQCAWGCP-UHFFFAOYSA-N
MW475.49 g/mol
LogP3.84
Rot. Bonds7

About 5-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-3-methyl-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one

5-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-3-methyl-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one (PubChem CID 70689657) has the molecular formula C22H17N7O4S and a molecular weight of 475.49 g/mol. Its IUPAC name is 5-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-3-methyl-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name5-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-3-methyl-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one
PubChem CID70689657
Molecular FormulaC22H17N7O4S
Molecular Weight475.49 g/mol
Exact Mass475.11
IUPAC Name5-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-3-methyl-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCc1noc2c(Cc3ccc([N+](=O)[O-])cc3)nn(Cc3nnc(Nc4ccccc4)s3)c(=O)c12
InChIInChI=1S/C22H17N7O4S/c1-13-19-20(33-27-13)17(11-14-7-9-16(10-8-14)29(31)32)26-28(21(19)30)12-18-24-25-22(34-18)23-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,23,25)
InChIKeyRHRCRBLQCAWGCP-UHFFFAOYSA-N
XLogP3.84
TPSA141.87 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.49
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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 5-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-3-methyl-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 5-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-3-methyl-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one (CID 70689657) is 5-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-3-methyl-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 5-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-3-methyl-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 5-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-3-methyl-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one is Cc1noc2c(Cc3ccc([N+](=O)[O-])cc3)nn(Cc3nnc(Nc4ccccc4)s3)c(=O)c12.
What is the InChIKey of 5-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-3-methyl-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The InChIKey is RHRCRBLQCAWGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N7O4S/c1-13-19-20(33-27-13)17(11-14-7-9-16(10-8-14)29(31)32)26-28(21(19)30)12-18-24-25-22(34-18)23-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,23,25).
What are the key properties of 5-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-3-methyl-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one?
5-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-3-methyl-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one has a molecular weight of 475.49 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-3-methyl-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 70689657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).