2-[4-(4-bromophenyl)phthalazin-1-yl]sulfanyl-1,3-benzothiazole

C21H12BrN3S2 — CID 71477504

IUPAC2-[4-(4-bromophenyl)phthalazin-1-yl]sulfanyl-1,3-benzothiazole
SMILESBrc1ccc(-c2nnc(Sc3nc4ccccc4s3)c3ccccc23)cc1
InChIInChI=1S/C21H12BrN3S2/c22-14-11-9-13(10-12-14)19-15-5-1-2-6-16(15)20(25-24-19)27-21-23-17-7-3-4-8-18(17)26-21/h1-12H
InChIKeyBSUHEIRPCRMCMJ-UHFFFAOYSA-N
MW450.39 g/mol
LogP6.82
Rot. Bonds3

About 2-[4-(4-bromophenyl)phthalazin-1-yl]sulfanyl-1,3-benzothiazole

2-[4-(4-bromophenyl)phthalazin-1-yl]sulfanyl-1,3-benzothiazole (PubChem CID 71477504) has the molecular formula C21H12BrN3S2 and a molecular weight of 450.39 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)phthalazin-1-yl]sulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)phthalazin-1-yl]sulfanyl-1,3-benzothiazole
PubChem CID71477504
Molecular FormulaC21H12BrN3S2
Molecular Weight450.39 g/mol
Exact Mass448.97
IUPAC Name2-[4-(4-bromophenyl)phthalazin-1-yl]sulfanyl-1,3-benzothiazole
SMILESBrc1ccc(-c2nnc(Sc3nc4ccccc4s3)c3ccccc23)cc1
InChIInChI=1S/C21H12BrN3S2/c22-14-11-9-13(10-12-14)19-15-5-1-2-6-16(15)20(25-24-19)27-21-23-17-7-3-4-8-18(17)26-21/h1-12H
InChIKeyBSUHEIRPCRMCMJ-UHFFFAOYSA-N
XLogP6.82
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.39
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)phthalazin-1-yl]sulfanyl-1,3-benzothiazole?
The IUPAC name of 2-[4-(4-bromophenyl)phthalazin-1-yl]sulfanyl-1,3-benzothiazole (CID 71477504) is 2-[4-(4-bromophenyl)phthalazin-1-yl]sulfanyl-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(4-bromophenyl)phthalazin-1-yl]sulfanyl-1,3-benzothiazole?
The canonical SMILES for 2-[4-(4-bromophenyl)phthalazin-1-yl]sulfanyl-1,3-benzothiazole is Brc1ccc(-c2nnc(Sc3nc4ccccc4s3)c3ccccc23)cc1.
What is the InChIKey of 2-[4-(4-bromophenyl)phthalazin-1-yl]sulfanyl-1,3-benzothiazole?
The InChIKey is BSUHEIRPCRMCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrN3S2/c22-14-11-9-13(10-12-14)19-15-5-1-2-6-16(15)20(25-24-19)27-21-23-17-7-3-4-8-18(17)26-21/h1-12H.
What are the key properties of 2-[4-(4-bromophenyl)phthalazin-1-yl]sulfanyl-1,3-benzothiazole?
2-[4-(4-bromophenyl)phthalazin-1-yl]sulfanyl-1,3-benzothiazole has a molecular weight of 450.39 g/mol, XLogP of 6.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)phthalazin-1-yl]sulfanyl-1,3-benzothiazole is sourced from PubChem (CID 71477504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).