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

C18H11BrClN5OS2 — CID 155808870

IUPAC1-[7-(4-bromophenyl)-4-oxo-5H-[1,3]thiazolo[4,5-d]pyridazin-2-yl]-3-(4-chlorophenyl)thiourea
SMILESO=c1[nH]nc(-c2ccc(Br)cc2)c2sc(NC(=S)Nc3ccc(Cl)cc3)nc12
InChIInChI=1S/C18H11BrClN5OS2/c19-10-3-1-9(2-4-10)13-15-14(16(26)25-24-13)22-18(28-15)23-17(27)21-12-7-5-11(20)6-8-12/h1-8H,(H,25,26)(H2,21,22,23,27)
InChIKeyPCWWODLDTYNJOO-UHFFFAOYSA-N
MW492.81 g/mol
LogP5.27
Rot. Bonds3

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

1-[7-(4-bromophenyl)-4-oxo-5H-[1,3]thiazolo[4,5-d]pyridazin-2-yl]-3-(4-chlorophenyl)thiourea (PubChem CID 155808870) has the molecular formula C18H11BrClN5OS2 and a molecular weight of 492.81 g/mol. Its IUPAC name is 1-[7-(4-bromophenyl)-4-oxo-5H-[1,3]thiazolo[4,5-d]pyridazin-2-yl]-3-(4-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-[7-(4-bromophenyl)-4-oxo-5H-[1,3]thiazolo[4,5-d]pyridazin-2-yl]-3-(4-chlorophenyl)thiourea
PubChem CID155808870
Molecular FormulaC18H11BrClN5OS2
Molecular Weight492.81 g/mol
Exact Mass490.93
IUPAC Name1-[7-(4-bromophenyl)-4-oxo-5H-[1,3]thiazolo[4,5-d]pyridazin-2-yl]-3-(4-chlorophenyl)thiourea
SMILESO=c1[nH]nc(-c2ccc(Br)cc2)c2sc(NC(=S)Nc3ccc(Cl)cc3)nc12
InChIInChI=1S/C18H11BrClN5OS2/c19-10-3-1-9(2-4-10)13-15-14(16(26)25-24-13)22-18(28-15)23-17(27)21-12-7-5-11(20)6-8-12/h1-8H,(H,25,26)(H2,21,22,23,27)
InChIKeyPCWWODLDTYNJOO-UHFFFAOYSA-N
XLogP5.27
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.81
LogP ≤ 55.27
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-[7-(4-bromophenyl)-4-oxo-5H-[1,3]thiazolo[4,5-d]pyridazin-2-yl]-3-(4-chlorophenyl)thiourea?
The IUPAC name of 1-[7-(4-bromophenyl)-4-oxo-5H-[1,3]thiazolo[4,5-d]pyridazin-2-yl]-3-(4-chlorophenyl)thiourea (CID 155808870) is 1-[7-(4-bromophenyl)-4-oxo-5H-[1,3]thiazolo[4,5-d]pyridazin-2-yl]-3-(4-chlorophenyl)thiourea.
What is the SMILES notation for 1-[7-(4-bromophenyl)-4-oxo-5H-[1,3]thiazolo[4,5-d]pyridazin-2-yl]-3-(4-chlorophenyl)thiourea?
The canonical SMILES for 1-[7-(4-bromophenyl)-4-oxo-5H-[1,3]thiazolo[4,5-d]pyridazin-2-yl]-3-(4-chlorophenyl)thiourea is O=c1[nH]nc(-c2ccc(Br)cc2)c2sc(NC(=S)Nc3ccc(Cl)cc3)nc12.
What is the InChIKey of 1-[7-(4-bromophenyl)-4-oxo-5H-[1,3]thiazolo[4,5-d]pyridazin-2-yl]-3-(4-chlorophenyl)thiourea?
The InChIKey is PCWWODLDTYNJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrClN5OS2/c19-10-3-1-9(2-4-10)13-15-14(16(26)25-24-13)22-18(28-15)23-17(27)21-12-7-5-11(20)6-8-12/h1-8H,(H,25,26)(H2,21,22,23,27).
What are the key properties of 1-[7-(4-bromophenyl)-4-oxo-5H-[1,3]thiazolo[4,5-d]pyridazin-2-yl]-3-(4-chlorophenyl)thiourea?
1-[7-(4-bromophenyl)-4-oxo-5H-[1,3]thiazolo[4,5-d]pyridazin-2-yl]-3-(4-chlorophenyl)thiourea has a molecular weight of 492.81 g/mol, XLogP of 5.27, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(4-bromophenyl)-4-oxo-5H-[1,3]thiazolo[4,5-d]pyridazin-2-yl]-3-(4-chlorophenyl)thiourea is sourced from PubChem (CID 155808870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).