(4S)-4-benzyl-2-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one

C25H21ClN4OS2 — CID 59852381

About (4S)-4-benzyl-2-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one

(4S)-4-benzyl-2-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one (PubChem CID 59852381) has the molecular formula C25H21ClN4OS2 and a molecular weight of 493.06 g/mol. Its IUPAC name is (4S)-4-benzyl-2-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one.

Molecular Properties

• Compound Name: (4S)-4-benzyl-2-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one
• PubChem CID: 59852381
• Molecular Formula: C25H21ClN4OS2
• Molecular Weight: 493.06 g/mol
• Exact Mass: 492.08
• IUPAC Name: (4S)-4-benzyl-2-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one
• SMILES: O=C1SC(Nc2ccc(CCNc3nc4ccc(Cl)cc4s3)cc2)=N[C@H]1Cc1ccccc1
• InChI: InChI=1S/C25H21ClN4OS2/c26-18-8-11-20-22(15-18)32-24(29-20)27-13-12-16-6-9-19(10-7-16)28-25-30-21(23(31)33-25)14-17-4-2-1-3-5-17/h1-11,15,21H,12-14H2,(H,27,29)(H,28,30)/t21-/m0/s1
• InChIKey: QNBCYJGYEYWPKM-NRFANRHFSA-N
• XLogP: 6.26
• TPSA: 66.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.06
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-2-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one?

The IUPAC name of (4S)-4-benzyl-2-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one (CID 59852381) is (4S)-4-benzyl-2-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one.

What is the SMILES notation for (4S)-4-benzyl-2-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one?

The canonical SMILES for (4S)-4-benzyl-2-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one is O=C1SC(Nc2ccc(CCNc3nc4ccc(Cl)cc4s3)cc2)=N[C@H]1Cc1ccccc1.

What is the InChIKey of (4S)-4-benzyl-2-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one?

The InChIKey is QNBCYJGYEYWPKM-NRFANRHFSA-N. The full InChI is InChI=1S/C25H21ClN4OS2/c26-18-8-11-20-22(15-18)32-24(29-20)27-13-12-16-6-9-19(10-7-16)28-25-30-21(23(31)33-25)14-17-4-2-1-3-5-17/h1-11,15,21H,12-14H2,(H,27,29)(H,28,30)/t21-/m0/s1.

What are the key properties of (4S)-4-benzyl-2-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one?

(4S)-4-benzyl-2-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one has a molecular weight of 493.06 g/mol, XLogP of 6.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-benzyl-2-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]ethyl]anilino]-4H-1,3-thiazol-5-one is sourced from PubChem (CID 59852381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).