(2S)-1-[[2-[3-[(Z)-N-(1,3-benzothiazol-2-ylamino)-C-(trifluoromethyl)carbonimidoyl]-1-ethylindol-5-yl]-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylic acid

C28H25F3N6O2S2 — CID 162665605

About (2S)-1-[[2-[3-[(Z)-N-(1,3-benzothiazol-2-ylamino)-C-(trifluoromethyl)carbonimidoyl]-1-ethylindol-5-yl]-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[2-[3-[(Z)-N-(1,3-benzothiazol-2-ylamino)-C-(trifluoromethyl)carbonimidoyl]-1-ethylindol-5-yl]-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 162665605) has the molecular formula C28H25F3N6O2S2 and a molecular weight of 598.68 g/mol. Its IUPAC name is (2S)-1-[[2-[3-[(Z)-N-(1,3-benzothiazol-2-ylamino)-C-(trifluoromethyl)carbonimidoyl]-1-ethylindol-5-yl]-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[2-[3-[(Z)-N-(1,3-benzothiazol-2-ylamino)-C-(trifluoromethyl)carbonimidoyl]-1-ethylindol-5-yl]-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 162665605
• Molecular Formula: C28H25F3N6O2S2
• Molecular Weight: 598.68 g/mol
• Exact Mass: 598.14
• IUPAC Name: (2S)-1-[[2-[3-[(Z)-N-(1,3-benzothiazol-2-ylamino)-C-(trifluoromethyl)carbonimidoyl]-1-ethylindol-5-yl]-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylic acid
• SMILES: CCn1cc(/C(=N/Nc2nc3ccccc3s2)C(F)(F)F)c2cc(-c3nc(CN4CCC[C@H]4C(=O)O)cs3)ccc21
• InChI: InChI=1S/C28H25F3N6O2S2/c1-2-36-14-19(24(28(29,30)31)34-35-27-33-20-6-3-4-8-23(20)41-27)18-12-16(9-10-21(18)36)25-32-17(15-40-25)13-37-11-5-7-22(37)26(38)39/h3-4,6,8-10,12,14-15,22H,2,5,7,11,13H2,1H3,(H,33,35)(H,38,39)/b34-24-/t22-/m0/s1
• InChIKey: BLEWCDXQEBLXPG-LNECNUOFSA-N
• XLogP: 6.82
• TPSA: 95.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.68
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-[3-[(Z)-N-(1,3-benzothiazol-2-ylamino)-C-(trifluoromethyl)carbonimidoyl]-1-ethylindol-5-yl]-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[2-[3-[(Z)-N-(1,3-benzothiazol-2-ylamino)-C-(trifluoromethyl)carbonimidoyl]-1-ethylindol-5-yl]-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylic acid (CID 162665605) is (2S)-1-[[2-[3-[(Z)-N-(1,3-benzothiazol-2-ylamino)-C-(trifluoromethyl)carbonimidoyl]-1-ethylindol-5-yl]-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[2-[3-[(Z)-N-(1,3-benzothiazol-2-ylamino)-C-(trifluoromethyl)carbonimidoyl]-1-ethylindol-5-yl]-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[2-[3-[(Z)-N-(1,3-benzothiazol-2-ylamino)-C-(trifluoromethyl)carbonimidoyl]-1-ethylindol-5-yl]-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylic acid is CCn1cc(/C(=N/Nc2nc3ccccc3s2)C(F)(F)F)c2cc(-c3nc(CN4CCC[C@H]4C(=O)O)cs3)ccc21.

What is the InChIKey of (2S)-1-[[2-[3-[(Z)-N-(1,3-benzothiazol-2-ylamino)-C-(trifluoromethyl)carbonimidoyl]-1-ethylindol-5-yl]-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylic acid?

The InChIKey is BLEWCDXQEBLXPG-LNECNUOFSA-N. The full InChI is InChI=1S/C28H25F3N6O2S2/c1-2-36-14-19(24(28(29,30)31)34-35-27-33-20-6-3-4-8-23(20)41-27)18-12-16(9-10-21(18)36)25-32-17(15-40-25)13-37-11-5-7-22(37)26(38)39/h3-4,6,8-10,12,14-15,22H,2,5,7,11,13H2,1H3,(H,33,35)(H,38,39)/b34-24-/t22-/m0/s1.

What are the key properties of (2S)-1-[[2-[3-[(Z)-N-(1,3-benzothiazol-2-ylamino)-C-(trifluoromethyl)carbonimidoyl]-1-ethylindol-5-yl]-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[[2-[3-[(Z)-N-(1,3-benzothiazol-2-ylamino)-C-(trifluoromethyl)carbonimidoyl]-1-ethylindol-5-yl]-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 598.68 g/mol, XLogP of 6.82, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[2-[3-[(Z)-N-(1,3-benzothiazol-2-ylamino)-C-(trifluoromethyl)carbonimidoyl]-1-ethylindol-5-yl]-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 162665605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).