5,6-dichloro-N-[2-[4-[[(4R)-4-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine

C20H20Cl2N4S2 — CID 58627769

About 5,6-dichloro-N-[2-[4-[[(4R)-4-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine

5,6-dichloro-N-[2-[4-[[(4R)-4-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine (PubChem CID 58627769) has the molecular formula C20H20Cl2N4S2 and a molecular weight of 451.45 g/mol. Its IUPAC name is 5,6-dichloro-N-[2-[4-[[(4R)-4-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 5,6-dichloro-N-[2-[4-[[(4R)-4-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
• PubChem CID: 58627769
• Molecular Formula: C20H20Cl2N4S2
• Molecular Weight: 451.45 g/mol
• Exact Mass: 450.05
• IUPAC Name: 5,6-dichloro-N-[2-[4-[[(4R)-4-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
• SMILES: CC[C@@H]1CSC(Nc2ccc(CCNc3nc4cc(Cl)c(Cl)cc4s3)cc2)=N1
• InChI: InChI=1S/C20H20Cl2N4S2/c1-2-13-11-27-20(24-13)25-14-5-3-12(4-6-14)7-8-23-19-26-17-9-15(21)16(22)10-18(17)28-19/h3-6,9-10,13H,2,7-8,11H2,1H3,(H,23,26)(H,24,25)/t13-/m1/s1
• InChIKey: JFCLPIBEGJECRA-CYBMUJFWSA-N
• XLogP: 6.55
• TPSA: 49.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.45
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-N-[2-[4-[[(4R)-4-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine?

The IUPAC name of 5,6-dichloro-N-[2-[4-[[(4R)-4-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine (CID 58627769) is 5,6-dichloro-N-[2-[4-[[(4R)-4-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine.

What is the SMILES notation for 5,6-dichloro-N-[2-[4-[[(4R)-4-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine?

The canonical SMILES for 5,6-dichloro-N-[2-[4-[[(4R)-4-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine is CC[C@@H]1CSC(Nc2ccc(CCNc3nc4cc(Cl)c(Cl)cc4s3)cc2)=N1.

What is the InChIKey of 5,6-dichloro-N-[2-[4-[[(4R)-4-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine?

The InChIKey is JFCLPIBEGJECRA-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20Cl2N4S2/c1-2-13-11-27-20(24-13)25-14-5-3-12(4-6-14)7-8-23-19-26-17-9-15(21)16(22)10-18(17)28-19/h3-6,9-10,13H,2,7-8,11H2,1H3,(H,23,26)(H,24,25)/t13-/m1/s1.

What are the key properties of 5,6-dichloro-N-[2-[4-[[(4R)-4-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine?

5,6-dichloro-N-[2-[4-[[(4R)-4-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine has a molecular weight of 451.45 g/mol, XLogP of 6.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-dichloro-N-[2-[4-[[(4R)-4-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 58627769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).