N-[2-[2-[[(4S)-4-(1H-imidazol-5-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine

C22H22N6S2 — CID 58627779

About N-[2-[2-[[(4S)-4-(1H-imidazol-5-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine

N-[2-[2-[[(4S)-4-(1H-imidazol-5-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine (PubChem CID 58627779) has the molecular formula C22H22N6S2 and a molecular weight of 434.59 g/mol. Its IUPAC name is N-[2-[2-[[(4S)-4-(1H-imidazol-5-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: N-[2-[2-[[(4S)-4-(1H-imidazol-5-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
• PubChem CID: 58627779
• Molecular Formula: C22H22N6S2
• Molecular Weight: 434.59 g/mol
• Exact Mass: 434.13
• IUPAC Name: N-[2-[2-[[(4S)-4-(1H-imidazol-5-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
• SMILES: c1ccc(NC2=N[C@@H](Cc3cnc[nH]3)CS2)c(CCNc2nc3ccccc3s2)c1
• InChI: InChI=1S/C22H22N6S2/c1-2-6-18(27-22-26-17(13-29-22)11-16-12-23-14-25-16)15(5-1)9-10-24-21-28-19-7-3-4-8-20(19)30-21/h1-8,12,14,17H,9-11,13H2,(H,23,25)(H,24,28)(H,26,27)/t17-/m0/s1
• InChIKey: AUUZCSHAMGCSKF-KRWDZBQOSA-N
• XLogP: 4.80
• TPSA: 77.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.59
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[(4S)-4-(1H-imidazol-5-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine?

The IUPAC name of N-[2-[2-[[(4S)-4-(1H-imidazol-5-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine (CID 58627779) is N-[2-[2-[[(4S)-4-(1H-imidazol-5-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine.

What is the SMILES notation for N-[2-[2-[[(4S)-4-(1H-imidazol-5-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine?

The canonical SMILES for N-[2-[2-[[(4S)-4-(1H-imidazol-5-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine is c1ccc(NC2=N[C@@H](Cc3cnc[nH]3)CS2)c(CCNc2nc3ccccc3s2)c1.

What is the InChIKey of N-[2-[2-[[(4S)-4-(1H-imidazol-5-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine?

The InChIKey is AUUZCSHAMGCSKF-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22N6S2/c1-2-6-18(27-22-26-17(13-29-22)11-16-12-23-14-25-16)15(5-1)9-10-24-21-28-19-7-3-4-8-20(19)30-21/h1-8,12,14,17H,9-11,13H2,(H,23,25)(H,24,28)(H,26,27)/t17-/m0/s1.

What are the key properties of N-[2-[2-[[(4S)-4-(1H-imidazol-5-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine?

N-[2-[2-[[(4S)-4-(1H-imidazol-5-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine has a molecular weight of 434.59 g/mol, XLogP of 4.80, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[[(4S)-4-(1H-imidazol-5-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 58627779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).