2-[6-[[3-[(4-phenylpiperazin-1-yl)methyl]phenyl]methoxy]-2,3-dihydro-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C29H30N4O3S2 — CID 138648826

About 2-[6-[[3-[(4-phenylpiperazin-1-yl)methyl]phenyl]methoxy]-2,3-dihydro-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

2-[6-[[3-[(4-phenylpiperazin-1-yl)methyl]phenyl]methoxy]-2,3-dihydro-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 138648826) has the molecular formula C29H30N4O3S2 and a molecular weight of 546.72 g/mol. Its IUPAC name is 2-[6-[[3-[(4-phenylpiperazin-1-yl)methyl]phenyl]methoxy]-2,3-dihydro-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[6-[[3-[(4-phenylpiperazin-1-yl)methyl]phenyl]methoxy]-2,3-dihydro-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
• PubChem CID: 138648826
• Molecular Formula: C29H30N4O3S2
• Molecular Weight: 546.72 g/mol
• Exact Mass: 546.18
• IUPAC Name: 2-[6-[[3-[(4-phenylpiperazin-1-yl)methyl]phenyl]methoxy]-2,3-dihydro-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
• SMILES: O=C(O)C1CSC(C2Nc3ccc(OCc4cccc(CN5CCN(c6ccccc6)CC5)c4)cc3S2)=N1
• InChI: InChI=1S/C29H30N4O3S2/c34-29(35)25-19-37-27(31-25)28-30-24-10-9-23(16-26(24)38-28)36-18-21-6-4-5-20(15-21)17-32-11-13-33(14-12-32)22-7-2-1-3-8-22/h1-10,15-16,25,28,30H,11-14,17-19H2,(H,34,35)
• InChIKey: AOZMHQZDNDCSTO-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 77.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.72
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-[(4-phenylpiperazin-1-yl)methyl]phenyl]methoxy]-2,3-dihydro-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[6-[[3-[(4-phenylpiperazin-1-yl)methyl]phenyl]methoxy]-2,3-dihydro-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 138648826) is 2-[6-[[3-[(4-phenylpiperazin-1-yl)methyl]phenyl]methoxy]-2,3-dihydro-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[6-[[3-[(4-phenylpiperazin-1-yl)methyl]phenyl]methoxy]-2,3-dihydro-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[6-[[3-[(4-phenylpiperazin-1-yl)methyl]phenyl]methoxy]-2,3-dihydro-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is O=C(O)C1CSC(C2Nc3ccc(OCc4cccc(CN5CCN(c6ccccc6)CC5)c4)cc3S2)=N1.

What is the InChIKey of 2-[6-[[3-[(4-phenylpiperazin-1-yl)methyl]phenyl]methoxy]-2,3-dihydro-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

The InChIKey is AOZMHQZDNDCSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3S2/c34-29(35)25-19-37-27(31-25)28-30-24-10-9-23(16-26(24)38-28)36-18-21-6-4-5-20(15-21)17-32-11-13-33(14-12-32)22-7-2-1-3-8-22/h1-10,15-16,25,28,30H,11-14,17-19H2,(H,34,35).

What are the key properties of 2-[6-[[3-[(4-phenylpiperazin-1-yl)methyl]phenyl]methoxy]-2,3-dihydro-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

2-[6-[[3-[(4-phenylpiperazin-1-yl)methyl]phenyl]methoxy]-2,3-dihydro-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 546.72 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[3-[(4-phenylpiperazin-1-yl)methyl]phenyl]methoxy]-2,3-dihydro-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 138648826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).