(4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-1-benzoyl-4-[(4-hydroxyphenyl)methyl]-4H-imidazol-5-one

C32H27N5O3S — CID 58628033

About (4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-1-benzoyl-4-[(4-hydroxyphenyl)methyl]-4H-imidazol-5-one

(4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-1-benzoyl-4-[(4-hydroxyphenyl)methyl]-4H-imidazol-5-one (PubChem CID 58628033) has the molecular formula C32H27N5O3S and a molecular weight of 561.67 g/mol. Its IUPAC name is (4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-1-benzoyl-4-[(4-hydroxyphenyl)methyl]-4H-imidazol-5-one.

Molecular Properties

• Compound Name: (4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-1-benzoyl-4-[(4-hydroxyphenyl)methyl]-4H-imidazol-5-one
• PubChem CID: 58628033
• Molecular Formula: C32H27N5O3S
• Molecular Weight: 561.67 g/mol
• Exact Mass: 561.18
• IUPAC Name: (4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-1-benzoyl-4-[(4-hydroxyphenyl)methyl]-4H-imidazol-5-one
• SMILES: O=C(c1ccccc1)N1C(=O)[C@H](Cc2ccc(O)cc2)N=C1Nc1ccc(CCNc2nc3ccccc3s2)cc1
• InChI: InChI=1S/C32H27N5O3S/c38-25-16-12-22(13-17-25)20-27-30(40)37(29(39)23-6-2-1-3-7-23)31(35-27)34-24-14-10-21(11-15-24)18-19-33-32-36-26-8-4-5-9-28(26)41-32/h1-17,27,38H,18-20H2,(H,33,36)(H,34,35)/t27-/m0/s1
• InChIKey: KZFALXVJBNVUDY-MHZLTWQESA-N
• XLogP: 5.72
• TPSA: 106.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.67
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-1-benzoyl-4-[(4-hydroxyphenyl)methyl]-4H-imidazol-5-one?

The IUPAC name of (4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-1-benzoyl-4-[(4-hydroxyphenyl)methyl]-4H-imidazol-5-one (CID 58628033) is (4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-1-benzoyl-4-[(4-hydroxyphenyl)methyl]-4H-imidazol-5-one.

What is the SMILES notation for (4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-1-benzoyl-4-[(4-hydroxyphenyl)methyl]-4H-imidazol-5-one?

The canonical SMILES for (4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-1-benzoyl-4-[(4-hydroxyphenyl)methyl]-4H-imidazol-5-one is O=C(c1ccccc1)N1C(=O)[C@H](Cc2ccc(O)cc2)N=C1Nc1ccc(CCNc2nc3ccccc3s2)cc1.

What is the InChIKey of (4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-1-benzoyl-4-[(4-hydroxyphenyl)methyl]-4H-imidazol-5-one?

The InChIKey is KZFALXVJBNVUDY-MHZLTWQESA-N. The full InChI is InChI=1S/C32H27N5O3S/c38-25-16-12-22(13-17-25)20-27-30(40)37(29(39)23-6-2-1-3-7-23)31(35-27)34-24-14-10-21(11-15-24)18-19-33-32-36-26-8-4-5-9-28(26)41-32/h1-17,27,38H,18-20H2,(H,33,36)(H,34,35)/t27-/m0/s1.

What are the key properties of (4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-1-benzoyl-4-[(4-hydroxyphenyl)methyl]-4H-imidazol-5-one?

(4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-1-benzoyl-4-[(4-hydroxyphenyl)methyl]-4H-imidazol-5-one has a molecular weight of 561.67 g/mol, XLogP of 5.72, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-1-benzoyl-4-[(4-hydroxyphenyl)methyl]-4H-imidazol-5-one is sourced from PubChem (CID 58628033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).