2-tert-butyl-4-chloro-5-[[5-(3,5-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridazin-3-one

C18H20ClN5OS2 — CID 66547815

IUPAC2-tert-butyl-4-chloro-5-[[5-(3,5-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridazin-3-one
SMILESCc1cc(C)cc(Nc2nnc(Sc3cnn(C(C)(C)C)c(=O)c3Cl)s2)c1
InChIInChI=1S/C18H20ClN5OS2/c1-10-6-11(2)8-12(7-10)21-16-22-23-17(27-16)26-13-9-20-24(18(3,4)5)15(25)14(13)19/h6-9H,1-5H3,(H,21,22)
InChIKeyVWNBZPQVAHWCAJ-UHFFFAOYSA-N
MW421.98 g/mol
LogP5.01
Rot. Bonds4

About 2-tert-butyl-4-chloro-5-[[5-(3,5-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridazin-3-one

2-tert-butyl-4-chloro-5-[[5-(3,5-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridazin-3-one (PubChem CID 66547815) has the molecular formula C18H20ClN5OS2 and a molecular weight of 421.98 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-[[5-(3,5-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-[[5-(3,5-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridazin-3-one
PubChem CID66547815
Molecular FormulaC18H20ClN5OS2
Molecular Weight421.98 g/mol
Exact Mass421.08
IUPAC Name2-tert-butyl-4-chloro-5-[[5-(3,5-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridazin-3-one
SMILESCc1cc(C)cc(Nc2nnc(Sc3cnn(C(C)(C)C)c(=O)c3Cl)s2)c1
InChIInChI=1S/C18H20ClN5OS2/c1-10-6-11(2)8-12(7-10)21-16-22-23-17(27-16)26-13-9-20-24(18(3,4)5)15(25)14(13)19/h6-9H,1-5H3,(H,21,22)
InChIKeyVWNBZPQVAHWCAJ-UHFFFAOYSA-N
XLogP5.01
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.98
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-5-[[5-(3,5-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-[[5-(3,5-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridazin-3-one (CID 66547815) is 2-tert-butyl-4-chloro-5-[[5-(3,5-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-[[5-(3,5-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-[[5-(3,5-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridazin-3-one is Cc1cc(C)cc(Nc2nnc(Sc3cnn(C(C)(C)C)c(=O)c3Cl)s2)c1.
What is the InChIKey of 2-tert-butyl-4-chloro-5-[[5-(3,5-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridazin-3-one?
The InChIKey is VWNBZPQVAHWCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5OS2/c1-10-6-11(2)8-12(7-10)21-16-22-23-17(27-16)26-13-9-20-24(18(3,4)5)15(25)14(13)19/h6-9H,1-5H3,(H,21,22).
What are the key properties of 2-tert-butyl-4-chloro-5-[[5-(3,5-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridazin-3-one?
2-tert-butyl-4-chloro-5-[[5-(3,5-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridazin-3-one has a molecular weight of 421.98 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-5-[[5-(3,5-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridazin-3-one is sourced from PubChem (CID 66547815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).