1-(4-chlorophenyl)-3-[7-(4-methylphenyl)-4-oxo-5H-[1,3]thiazolo[4,5-d]pyridazin-2-yl]thiourea

C19H14ClN5OS2 — CID 155812328

IUPAC1-(4-chlorophenyl)-3-[7-(4-methylphenyl)-4-oxo-5H-[1,3]thiazolo[4,5-d]pyridazin-2-yl]thiourea
SMILESCc1ccc(-c2n[nH]c(=O)c3nc(NC(=S)Nc4ccc(Cl)cc4)sc23)cc1
InChIInChI=1S/C19H14ClN5OS2/c1-10-2-4-11(5-3-10)14-16-15(17(26)25-24-14)22-19(28-16)23-18(27)21-13-8-6-12(20)7-9-13/h2-9H,1H3,(H,25,26)(H2,21,22,23,27)
InChIKeyDHFGHGDBYZBGSG-UHFFFAOYSA-N
MW427.94 g/mol
LogP4.82
Rot. Bonds3

About 1-(4-chlorophenyl)-3-[7-(4-methylphenyl)-4-oxo-5H-[1,3]thiazolo[4,5-d]pyridazin-2-yl]thiourea

1-(4-chlorophenyl)-3-[7-(4-methylphenyl)-4-oxo-5H-[1,3]thiazolo[4,5-d]pyridazin-2-yl]thiourea (PubChem CID 155812328) has the molecular formula C19H14ClN5OS2 and a molecular weight of 427.94 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[7-(4-methylphenyl)-4-oxo-5H-[1,3]thiazolo[4,5-d]pyridazin-2-yl]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[7-(4-methylphenyl)-4-oxo-5H-[1,3]thiazolo[4,5-d]pyridazin-2-yl]thiourea
PubChem CID155812328
Molecular FormulaC19H14ClN5OS2
Molecular Weight427.94 g/mol
Exact Mass427.03
IUPAC Name1-(4-chlorophenyl)-3-[7-(4-methylphenyl)-4-oxo-5H-[1,3]thiazolo[4,5-d]pyridazin-2-yl]thiourea
SMILESCc1ccc(-c2n[nH]c(=O)c3nc(NC(=S)Nc4ccc(Cl)cc4)sc23)cc1
InChIInChI=1S/C19H14ClN5OS2/c1-10-2-4-11(5-3-10)14-16-15(17(26)25-24-14)22-19(28-16)23-18(27)21-13-8-6-12(20)7-9-13/h2-9H,1H3,(H,25,26)(H2,21,22,23,27)
InChIKeyDHFGHGDBYZBGSG-UHFFFAOYSA-N
XLogP4.82
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.94
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[7-(4-methylphenyl)-4-oxo-5H-[1,3]thiazolo[4,5-d]pyridazin-2-yl]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[7-(4-methylphenyl)-4-oxo-5H-[1,3]thiazolo[4,5-d]pyridazin-2-yl]thiourea (CID 155812328) is 1-(4-chlorophenyl)-3-[7-(4-methylphenyl)-4-oxo-5H-[1,3]thiazolo[4,5-d]pyridazin-2-yl]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[7-(4-methylphenyl)-4-oxo-5H-[1,3]thiazolo[4,5-d]pyridazin-2-yl]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[7-(4-methylphenyl)-4-oxo-5H-[1,3]thiazolo[4,5-d]pyridazin-2-yl]thiourea is Cc1ccc(-c2n[nH]c(=O)c3nc(NC(=S)Nc4ccc(Cl)cc4)sc23)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[7-(4-methylphenyl)-4-oxo-5H-[1,3]thiazolo[4,5-d]pyridazin-2-yl]thiourea?
The InChIKey is DHFGHGDBYZBGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5OS2/c1-10-2-4-11(5-3-10)14-16-15(17(26)25-24-14)22-19(28-16)23-18(27)21-13-8-6-12(20)7-9-13/h2-9H,1H3,(H,25,26)(H2,21,22,23,27).
What are the key properties of 1-(4-chlorophenyl)-3-[7-(4-methylphenyl)-4-oxo-5H-[1,3]thiazolo[4,5-d]pyridazin-2-yl]thiourea?
1-(4-chlorophenyl)-3-[7-(4-methylphenyl)-4-oxo-5H-[1,3]thiazolo[4,5-d]pyridazin-2-yl]thiourea has a molecular weight of 427.94 g/mol, XLogP of 4.82, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[7-(4-methylphenyl)-4-oxo-5H-[1,3]thiazolo[4,5-d]pyridazin-2-yl]thiourea is sourced from PubChem (CID 155812328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).