3-[[4-[[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid

C26H21F3N4O4S2 — CID 70008574

About 3-[[4-[[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 70008574) has the molecular formula C26H21F3N4O4S2 and a molecular weight of 574.61 g/mol. Its IUPAC name is 3-[[4-[[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
• PubChem CID: 70008574
• Molecular Formula: C26H21F3N4O4S2
• Molecular Weight: 574.61 g/mol
• Exact Mass: 574.10
• IUPAC Name: 3-[[4-[[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
• SMILES: O=C(O)CCNC(=O)c1ccc(CN(C(=O)Nc2ccc(C(F)(F)F)cc2)c2ccc3[nH]c(=S)sc3c2)cc1
• InChI: InChI=1S/C26H21F3N4O4S2/c27-26(28,29)17-5-7-18(8-6-17)31-24(37)33(19-9-10-20-21(13-19)39-25(38)32-20)14-15-1-3-16(4-2-15)23(36)30-12-11-22(34)35/h1-10,13H,11-12,14H2,(H,30,36)(H,31,37)(H,32,38)(H,34,35)
• InChIKey: ZABDOSLFQOHUEX-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 114.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.61
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid (CID 70008574) is 3-[[4-[[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CN(C(=O)Nc2ccc(C(F)(F)F)cc2)c2ccc3[nH]c(=S)sc3c2)cc1.

What is the InChIKey of 3-[[4-[[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid?

The InChIKey is ZABDOSLFQOHUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O4S2/c27-26(28,29)17-5-7-18(8-6-17)31-24(37)33(19-9-10-20-21(13-19)39-25(38)32-20)14-15-1-3-16(4-2-15)23(36)30-12-11-22(34)35/h1-10,13H,11-12,14H2,(H,30,36)(H,31,37)(H,32,38)(H,34,35).

What are the key properties of 3-[[4-[[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid?

3-[[4-[[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 574.61 g/mol, XLogP of 6.42, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 70008574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).