2-[4-[2-[4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenyl]-6-[4-(1,8a-dihydronaphthalen-1-yl)phenyl]pyrimidin-4-yl]phenyl]-1,3-benzothiazole

C46H32N4S2 — CID 170047520

About 2-[4-[2-[4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenyl]-6-[4-(1,8a-dihydronaphthalen-1-yl)phenyl]pyrimidin-4-yl]phenyl]-1,3-benzothiazole

2-[4-[2-[4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenyl]-6-[4-(1,8a-dihydronaphthalen-1-yl)phenyl]pyrimidin-4-yl]phenyl]-1,3-benzothiazole (PubChem CID 170047520) has the molecular formula C46H32N4S2 and a molecular weight of 704.92 g/mol. Its IUPAC name is 2-[4-[2-[4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenyl]-6-[4-(1,8a-dihydronaphthalen-1-yl)phenyl]pyrimidin-4-yl]phenyl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[4-[2-[4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenyl]-6-[4-(1,8a-dihydronaphthalen-1-yl)phenyl]pyrimidin-4-yl]phenyl]-1,3-benzothiazole
• PubChem CID: 170047520
• Molecular Formula: C46H32N4S2
• Molecular Weight: 704.92 g/mol
• Exact Mass: 704.21
• IUPAC Name: 2-[4-[2-[4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenyl]-6-[4-(1,8a-dihydronaphthalen-1-yl)phenyl]pyrimidin-4-yl]phenyl]-1,3-benzothiazole
• SMILES: C1=CC2=CC=CC(c3ccc(-c4cc(-c5ccc(-c6nc7ccccc7s6)cc5)nc(-c5ccc(C6=NC7C=CC=CC7S6)cc5)n4)cc3)C2C=C1
• InChI: InChI=1S/C46H32N4S2/c1-2-10-36-29(8-1)9-7-11-37(36)30-16-18-31(19-17-30)40-28-41(32-20-24-34(25-21-32)45-49-38-12-3-5-14-42(38)51-45)48-44(47-40)33-22-26-35(27-23-33)46-50-39-13-4-6-15-43(39)52-46/h1-28,36-37,39,43H
• InChIKey: IVCRXUPOHVMFFT-UHFFFAOYSA-N
• XLogP: 11.43
• TPSA: 51.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.92
LogP ≤ 5	11.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenyl]-6-[4-(1,8a-dihydronaphthalen-1-yl)phenyl]pyrimidin-4-yl]phenyl]-1,3-benzothiazole?

The IUPAC name of 2-[4-[2-[4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenyl]-6-[4-(1,8a-dihydronaphthalen-1-yl)phenyl]pyrimidin-4-yl]phenyl]-1,3-benzothiazole (CID 170047520) is 2-[4-[2-[4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenyl]-6-[4-(1,8a-dihydronaphthalen-1-yl)phenyl]pyrimidin-4-yl]phenyl]-1,3-benzothiazole.

What is the SMILES notation for 2-[4-[2-[4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenyl]-6-[4-(1,8a-dihydronaphthalen-1-yl)phenyl]pyrimidin-4-yl]phenyl]-1,3-benzothiazole?

The canonical SMILES for 2-[4-[2-[4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenyl]-6-[4-(1,8a-dihydronaphthalen-1-yl)phenyl]pyrimidin-4-yl]phenyl]-1,3-benzothiazole is C1=CC2=CC=CC(c3ccc(-c4cc(-c5ccc(-c6nc7ccccc7s6)cc5)nc(-c5ccc(C6=NC7C=CC=CC7S6)cc5)n4)cc3)C2C=C1.

What is the InChIKey of 2-[4-[2-[4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenyl]-6-[4-(1,8a-dihydronaphthalen-1-yl)phenyl]pyrimidin-4-yl]phenyl]-1,3-benzothiazole?

The InChIKey is IVCRXUPOHVMFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N4S2/c1-2-10-36-29(8-1)9-7-11-37(36)30-16-18-31(19-17-30)40-28-41(32-20-24-34(25-21-32)45-49-38-12-3-5-14-42(38)51-45)48-44(47-40)33-22-26-35(27-23-33)46-50-39-13-4-6-15-43(39)52-46/h1-28,36-37,39,43H.

What are the key properties of 2-[4-[2-[4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenyl]-6-[4-(1,8a-dihydronaphthalen-1-yl)phenyl]pyrimidin-4-yl]phenyl]-1,3-benzothiazole?

2-[4-[2-[4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenyl]-6-[4-(1,8a-dihydronaphthalen-1-yl)phenyl]pyrimidin-4-yl]phenyl]-1,3-benzothiazole has a molecular weight of 704.92 g/mol, XLogP of 11.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenyl]-6-[4-(1,8a-dihydronaphthalen-1-yl)phenyl]pyrimidin-4-yl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 170047520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).