2-(4-chlorophthalazin-1-yl)sulfanyl-4-methyl-1,3-thiazole

C12H8ClN3S2 — CID 55040701

IUPAC2-(4-chlorophthalazin-1-yl)sulfanyl-4-methyl-1,3-thiazole
SMILESCc1csc(Sc2nnc(Cl)c3ccccc23)n1
InChIInChI=1S/C12H8ClN3S2/c1-7-6-17-12(14-7)18-11-9-5-3-2-4-8(9)10(13)15-16-11/h2-6H,1H3
InChIKeyIWQLLQKGUQOZCM-UHFFFAOYSA-N
MW293.80 g/mol
LogP4.20
Rot. Bonds2

About 2-(4-chlorophthalazin-1-yl)sulfanyl-4-methyl-1,3-thiazole

2-(4-chlorophthalazin-1-yl)sulfanyl-4-methyl-1,3-thiazole (PubChem CID 55040701) has the molecular formula C12H8ClN3S2 and a molecular weight of 293.80 g/mol. Its IUPAC name is 2-(4-chlorophthalazin-1-yl)sulfanyl-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-(4-chlorophthalazin-1-yl)sulfanyl-4-methyl-1,3-thiazole
PubChem CID55040701
Molecular FormulaC12H8ClN3S2
Molecular Weight293.80 g/mol
Exact Mass292.98
IUPAC Name2-(4-chlorophthalazin-1-yl)sulfanyl-4-methyl-1,3-thiazole
SMILESCc1csc(Sc2nnc(Cl)c3ccccc23)n1
InChIInChI=1S/C12H8ClN3S2/c1-7-6-17-12(14-7)18-11-9-5-3-2-4-8(9)10(13)15-16-11/h2-6H,1H3
InChIKeyIWQLLQKGUQOZCM-UHFFFAOYSA-N
XLogP4.20
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophthalazin-1-yl)sulfanyl-4-methyl-1,3-thiazole?
The IUPAC name of 2-(4-chlorophthalazin-1-yl)sulfanyl-4-methyl-1,3-thiazole (CID 55040701) is 2-(4-chlorophthalazin-1-yl)sulfanyl-4-methyl-1,3-thiazole.
What is the SMILES notation for 2-(4-chlorophthalazin-1-yl)sulfanyl-4-methyl-1,3-thiazole?
The canonical SMILES for 2-(4-chlorophthalazin-1-yl)sulfanyl-4-methyl-1,3-thiazole is Cc1csc(Sc2nnc(Cl)c3ccccc23)n1.
What is the InChIKey of 2-(4-chlorophthalazin-1-yl)sulfanyl-4-methyl-1,3-thiazole?
The InChIKey is IWQLLQKGUQOZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3S2/c1-7-6-17-12(14-7)18-11-9-5-3-2-4-8(9)10(13)15-16-11/h2-6H,1H3.
What are the key properties of 2-(4-chlorophthalazin-1-yl)sulfanyl-4-methyl-1,3-thiazole?
2-(4-chlorophthalazin-1-yl)sulfanyl-4-methyl-1,3-thiazole has a molecular weight of 293.80 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophthalazin-1-yl)sulfanyl-4-methyl-1,3-thiazole is sourced from PubChem (CID 55040701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).