7-(4-chlorophenyl)-2-methyl-5-[(3-nitrophenyl)methyl]-[1,3]thiazolo[4,5-d]pyridazin-4-one

C19H13ClN4O3S — CID 16906091

IUPAC7-(4-chlorophenyl)-2-methyl-5-[(3-nitrophenyl)methyl]-[1,3]thiazolo[4,5-d]pyridazin-4-one
SMILESCc1nc2c(=O)n(Cc3cccc([N+](=O)[O-])c3)nc(-c3ccc(Cl)cc3)c2s1
InChIInChI=1S/C19H13ClN4O3S/c1-11-21-17-18(28-11)16(13-5-7-14(20)8-6-13)22-23(19(17)25)10-12-3-2-4-15(9-12)24(26)27/h2-9H,10H2,1H3
InChIKeySBUIOGPTEJKOJU-UHFFFAOYSA-N
MW412.86 g/mol
LogP4.44
Rot. Bonds4

About 7-(4-chlorophenyl)-2-methyl-5-[(3-nitrophenyl)methyl]-[1,3]thiazolo[4,5-d]pyridazin-4-one

7-(4-chlorophenyl)-2-methyl-5-[(3-nitrophenyl)methyl]-[1,3]thiazolo[4,5-d]pyridazin-4-one (PubChem CID 16906091) has the molecular formula C19H13ClN4O3S and a molecular weight of 412.86 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-2-methyl-5-[(3-nitrophenyl)methyl]-[1,3]thiazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name7-(4-chlorophenyl)-2-methyl-5-[(3-nitrophenyl)methyl]-[1,3]thiazolo[4,5-d]pyridazin-4-one
PubChem CID16906091
Molecular FormulaC19H13ClN4O3S
Molecular Weight412.86 g/mol
Exact Mass412.04
IUPAC Name7-(4-chlorophenyl)-2-methyl-5-[(3-nitrophenyl)methyl]-[1,3]thiazolo[4,5-d]pyridazin-4-one
SMILESCc1nc2c(=O)n(Cc3cccc([N+](=O)[O-])c3)nc(-c3ccc(Cl)cc3)c2s1
InChIInChI=1S/C19H13ClN4O3S/c1-11-21-17-18(28-11)16(13-5-7-14(20)8-6-13)22-23(19(17)25)10-12-3-2-4-15(9-12)24(26)27/h2-9H,10H2,1H3
InChIKeySBUIOGPTEJKOJU-UHFFFAOYSA-N
XLogP4.44
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.86
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

5-[(3-fluorophenyl)methyl]-2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 16905984
5-benzyl-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 16906273
3-(4-chlorophenyl)-1-[(3-nitrophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine
CID 59752648
2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16802305
N-benzyl-2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16906069
5-[(4-bromophenyl)methyl]-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 16906313
7-(4-chlorophenyl)-5-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 168887167
5-[(2,4-dichlorophenyl)methyl]-7-(3,4-dimethoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 16906426
2-methyl-5-(naphthalen-1-ylmethyl)-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 16905898
N-(3-chloro-4-methylphenyl)-2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16906115
7-(3-methoxyphenyl)-2-methyl-5-(naphthalen-1-ylmethyl)-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 16906592
7-methyl-3-[(3-nitrophenyl)methyl]-6H-pyrazolo[4,3-d]triazin-4-one
CID 135858813

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-2-methyl-5-[(3-nitrophenyl)methyl]-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 7-(4-chlorophenyl)-2-methyl-5-[(3-nitrophenyl)methyl]-[1,3]thiazolo[4,5-d]pyridazin-4-one (CID 16906091) is 7-(4-chlorophenyl)-2-methyl-5-[(3-nitrophenyl)methyl]-[1,3]thiazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 7-(4-chlorophenyl)-2-methyl-5-[(3-nitrophenyl)methyl]-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 7-(4-chlorophenyl)-2-methyl-5-[(3-nitrophenyl)methyl]-[1,3]thiazolo[4,5-d]pyridazin-4-one is Cc1nc2c(=O)n(Cc3cccc([N+](=O)[O-])c3)nc(-c3ccc(Cl)cc3)c2s1.
What is the InChIKey of 7-(4-chlorophenyl)-2-methyl-5-[(3-nitrophenyl)methyl]-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The InChIKey is SBUIOGPTEJKOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O3S/c1-11-21-17-18(28-11)16(13-5-7-14(20)8-6-13)22-23(19(17)25)10-12-3-2-4-15(9-12)24(26)27/h2-9H,10H2,1H3.
What are the key properties of 7-(4-chlorophenyl)-2-methyl-5-[(3-nitrophenyl)methyl]-[1,3]thiazolo[4,5-d]pyridazin-4-one?
7-(4-chlorophenyl)-2-methyl-5-[(3-nitrophenyl)methyl]-[1,3]thiazolo[4,5-d]pyridazin-4-one has a molecular weight of 412.86 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-2-methyl-5-[(3-nitrophenyl)methyl]-[1,3]thiazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 16906091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).