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

C17H18ClN5OS2 — CID 66547482

IUPAC2-tert-butyl-4-chloro-5-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridazin-3-one
SMILESCc1ccc(Nc2nnc(Sc3cnn(C(C)(C)C)c(=O)c3Cl)s2)cc1
InChIInChI=1S/C17H18ClN5OS2/c1-10-5-7-11(8-6-10)20-15-21-22-16(26-15)25-12-9-19-23(17(2,3)4)14(24)13(12)18/h5-9H,1-4H3,(H,20,21)
InChIKeyMWPHEIGQNSALGA-UHFFFAOYSA-N
MW407.95 g/mol
LogP4.71
Rot. Bonds4

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

2-tert-butyl-4-chloro-5-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridazin-3-one (PubChem CID 66547482) has the molecular formula C17H18ClN5OS2 and a molecular weight of 407.95 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridazin-3-one
PubChem CID66547482
Molecular FormulaC17H18ClN5OS2
Molecular Weight407.95 g/mol
Exact Mass407.06
IUPAC Name2-tert-butyl-4-chloro-5-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridazin-3-one
SMILESCc1ccc(Nc2nnc(Sc3cnn(C(C)(C)C)c(=O)c3Cl)s2)cc1
InChIInChI=1S/C17H18ClN5OS2/c1-10-5-7-11(8-6-10)20-15-21-22-16(26-15)25-12-9-19-23(17(2,3)4)14(24)13(12)18/h5-9H,1-4H3,(H,20,21)
InChIKeyMWPHEIGQNSALGA-UHFFFAOYSA-N
XLogP4.71
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.95
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-tert-butyl-4-chloro-5-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridazin-3-one with MolForge

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Related Compounds

2-tert-butyl-4-chloro-5-[[5-(3,5-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridazin-3-one
CID 66547815
4-chloro-5-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 167755249
ethyl 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2589088
methyl 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2589094
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7754334
N-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 1301810
N-(3,4-dichlorophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23821210
(2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 2106088
2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 4603468
(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8873989
6-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridazine-3-carbonitrile
CID 133416065
N-(3-chloro-4-methylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7754303

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-5-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridazin-3-one (CID 66547482) is 2-tert-butyl-4-chloro-5-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridazin-3-one is Cc1ccc(Nc2nnc(Sc3cnn(C(C)(C)C)c(=O)c3Cl)s2)cc1.
What is the InChIKey of 2-tert-butyl-4-chloro-5-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridazin-3-one?
The InChIKey is MWPHEIGQNSALGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5OS2/c1-10-5-7-11(8-6-10)20-15-21-22-16(26-15)25-12-9-19-23(17(2,3)4)14(24)13(12)18/h5-9H,1-4H3,(H,20,21).
What are the key properties of 2-tert-butyl-4-chloro-5-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridazin-3-one?
2-tert-butyl-4-chloro-5-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridazin-3-one has a molecular weight of 407.95 g/mol, XLogP of 4.71, 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-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridazin-3-one is sourced from PubChem (CID 66547482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).