2-[2-[(4-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid

C24H26N4O5S2 — CID 156777420

About 2-[2-[(4-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid

2-[2-[(4-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid (PubChem CID 156777420) has the molecular formula C24H26N4O5S2 and a molecular weight of 514.63 g/mol. Its IUPAC name is 2-[2-[(4-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(4-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
• PubChem CID: 156777420
• Molecular Formula: C24H26N4O5S2
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.13
• IUPAC Name: 2-[2-[(4-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
• SMILES: O=C(O)CC1(C(=O)NCc2nc3c(S(=O)(=O)N4CCNCC4)cccc3s2)Cc2ccccc2C1
• InChI: InChI=1S/C24H26N4O5S2/c29-21(30)14-24(12-16-4-1-2-5-17(16)13-24)23(31)26-15-20-27-22-18(34-20)6-3-7-19(22)35(32,33)28-10-8-25-9-11-28/h1-7,25H,8-15H2,(H,26,31)(H,29,30)
• InChIKey: FHPVUAOZCMJTMC-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 128.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?

The IUPAC name of 2-[2-[(4-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid (CID 156777420) is 2-[2-[(4-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid.

What is the SMILES notation for 2-[2-[(4-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?

The canonical SMILES for 2-[2-[(4-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid is O=C(O)CC1(C(=O)NCc2nc3c(S(=O)(=O)N4CCNCC4)cccc3s2)Cc2ccccc2C1.

What is the InChIKey of 2-[2-[(4-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?

The InChIKey is FHPVUAOZCMJTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5S2/c29-21(30)14-24(12-16-4-1-2-5-17(16)13-24)23(31)26-15-20-27-22-18(34-20)6-3-7-19(22)35(32,33)28-10-8-25-9-11-28/h1-7,25H,8-15H2,(H,26,31)(H,29,30).

What are the key properties of 2-[2-[(4-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?

2-[2-[(4-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid has a molecular weight of 514.63 g/mol, XLogP of 1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid is sourced from PubChem (CID 156777420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).