2-methyl-7-phenyl-4-[(E)-3-phenylprop-2-enyl]sulfanyl-[1,3]thiazolo[4,5-d]pyridazine

C21H17N3S2 — CID 16858075

IUPAC2-methyl-7-phenyl-4-[(E)-3-phenylprop-2-enyl]sulfanyl-[1,3]thiazolo[4,5-d]pyridazine
SMILESCc1nc2c(SC/C=C/c3ccccc3)nnc(-c3ccccc3)c2s1
InChIInChI=1S/C21H17N3S2/c1-15-22-19-20(26-15)18(17-12-6-3-7-13-17)23-24-21(19)25-14-8-11-16-9-4-2-5-10-16/h2-13H,14H2,1H3/b11-8+
InChIKeyKSJRFAWZIALLKD-DHZHZOJOSA-N
MW375.52 g/mol
LogP5.87
Rot. Bonds5

About 2-methyl-7-phenyl-4-[(E)-3-phenylprop-2-enyl]sulfanyl-[1,3]thiazolo[4,5-d]pyridazine

2-methyl-7-phenyl-4-[(E)-3-phenylprop-2-enyl]sulfanyl-[1,3]thiazolo[4,5-d]pyridazine (PubChem CID 16858075) has the molecular formula C21H17N3S2 and a molecular weight of 375.52 g/mol. Its IUPAC name is 2-methyl-7-phenyl-4-[(E)-3-phenylprop-2-enyl]sulfanyl-[1,3]thiazolo[4,5-d]pyridazine.

Molecular Properties

Compound Name2-methyl-7-phenyl-4-[(E)-3-phenylprop-2-enyl]sulfanyl-[1,3]thiazolo[4,5-d]pyridazine
PubChem CID16858075
Molecular FormulaC21H17N3S2
Molecular Weight375.52 g/mol
Exact Mass375.09
IUPAC Name2-methyl-7-phenyl-4-[(E)-3-phenylprop-2-enyl]sulfanyl-[1,3]thiazolo[4,5-d]pyridazine
SMILESCc1nc2c(SC/C=C/c3ccccc3)nnc(-c3ccccc3)c2s1
InChIInChI=1S/C21H17N3S2/c1-15-22-19-20(26-15)18(17-12-6-3-7-13-17)23-24-21(19)25-14-8-11-16-9-4-2-5-10-16/h2-13H,14H2,1H3/b11-8+
InChIKeyKSJRFAWZIALLKD-DHZHZOJOSA-N
XLogP5.87
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.52
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide
CID 16858086
4-[(2-chlorophenyl)methylsulfanyl]-2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazine
CID 16858150
1-(2,6-dimethylmorpholin-4-yl)-2-[(2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]ethanone
CID 16858186
2-[[7-(4-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-1-phenylethanone
CID 16858508
N-(4-acetylphenyl)-2-[(2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide
CID 16858115
N-(2,5-dimethylphenyl)-2-[(2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide
CID 16858093
N-benzyl-2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide
CID 16858773
ethyl 2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetate
CID 16858803
N-(3-chlorophenyl)-2-[(2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide
CID 16858101
4-[(3-fluorophenyl)methylsulfanyl]-2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazine
CID 16858791
N-(3-chloro-4-fluorophenyl)-2-[(2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide
CID 16858199
2-methyl-4-(2-phenylethylsulfanyl)-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazine
CID 16858323

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-phenyl-4-[(E)-3-phenylprop-2-enyl]sulfanyl-[1,3]thiazolo[4,5-d]pyridazine?
The IUPAC name of 2-methyl-7-phenyl-4-[(E)-3-phenylprop-2-enyl]sulfanyl-[1,3]thiazolo[4,5-d]pyridazine (CID 16858075) is 2-methyl-7-phenyl-4-[(E)-3-phenylprop-2-enyl]sulfanyl-[1,3]thiazolo[4,5-d]pyridazine.
What is the SMILES notation for 2-methyl-7-phenyl-4-[(E)-3-phenylprop-2-enyl]sulfanyl-[1,3]thiazolo[4,5-d]pyridazine?
The canonical SMILES for 2-methyl-7-phenyl-4-[(E)-3-phenylprop-2-enyl]sulfanyl-[1,3]thiazolo[4,5-d]pyridazine is Cc1nc2c(SC/C=C/c3ccccc3)nnc(-c3ccccc3)c2s1.
What is the InChIKey of 2-methyl-7-phenyl-4-[(E)-3-phenylprop-2-enyl]sulfanyl-[1,3]thiazolo[4,5-d]pyridazine?
The InChIKey is KSJRFAWZIALLKD-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H17N3S2/c1-15-22-19-20(26-15)18(17-12-6-3-7-13-17)23-24-21(19)25-14-8-11-16-9-4-2-5-10-16/h2-13H,14H2,1H3/b11-8+.
What are the key properties of 2-methyl-7-phenyl-4-[(E)-3-phenylprop-2-enyl]sulfanyl-[1,3]thiazolo[4,5-d]pyridazine?
2-methyl-7-phenyl-4-[(E)-3-phenylprop-2-enyl]sulfanyl-[1,3]thiazolo[4,5-d]pyridazine has a molecular weight of 375.52 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-phenyl-4-[(E)-3-phenylprop-2-enyl]sulfanyl-[1,3]thiazolo[4,5-d]pyridazine is sourced from PubChem (CID 16858075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).