(4S)-2-[6-[[2-[(4R)-4-carboxy-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]oxymethoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C23H16N4O6S4 — CID 59859459

About (4S)-2-[6-[[2-[(4R)-4-carboxy-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]oxymethoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

(4S)-2-[6-[[2-[(4R)-4-carboxy-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]oxymethoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 59859459) has the molecular formula C23H16N4O6S4 and a molecular weight of 572.67 g/mol. Its IUPAC name is (4S)-2-[6-[[2-[(4R)-4-carboxy-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]oxymethoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: (4S)-2-[6-[[2-[(4R)-4-carboxy-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]oxymethoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
• PubChem CID: 59859459
• Molecular Formula: C23H16N4O6S4
• Molecular Weight: 572.67 g/mol
• Exact Mass: 572.00
• IUPAC Name: (4S)-2-[6-[[2-[(4R)-4-carboxy-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]oxymethoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
• SMILES: O=C(O)[C@@H]1CSC(c2nc3ccc(OCOc4ccc5nc(C6=N[C@@H](C(=O)O)CS6)sc5c4)cc3s2)=N1
• InChI: InChI=1S/C23H16N4O6S4/c28-22(29)14-7-34-18(26-14)20-24-12-3-1-10(5-16(12)36-20)32-9-33-11-2-4-13-17(6-11)37-21(25-13)19-27-15(8-35-19)23(30)31/h1-6,14-15H,7-9H2,(H,28,29)(H,30,31)/t14-,15+
• InChIKey: ZKOJMNRLZNULOF-GASCZTMLSA-N
• XLogP: 4.21
• TPSA: 143.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.67
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[6-[[2-[(4R)-4-carboxy-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]oxymethoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

The IUPAC name of (4S)-2-[6-[[2-[(4R)-4-carboxy-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]oxymethoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 59859459) is (4S)-2-[6-[[2-[(4R)-4-carboxy-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]oxymethoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for (4S)-2-[6-[[2-[(4R)-4-carboxy-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]oxymethoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for (4S)-2-[6-[[2-[(4R)-4-carboxy-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]oxymethoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is O=C(O)[C@@H]1CSC(c2nc3ccc(OCOc4ccc5nc(C6=N[C@@H](C(=O)O)CS6)sc5c4)cc3s2)=N1.

What is the InChIKey of (4S)-2-[6-[[2-[(4R)-4-carboxy-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]oxymethoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

The InChIKey is ZKOJMNRLZNULOF-GASCZTMLSA-N. The full InChI is InChI=1S/C23H16N4O6S4/c28-22(29)14-7-34-18(26-14)20-24-12-3-1-10(5-16(12)36-20)32-9-33-11-2-4-13-17(6-11)37-21(25-13)19-27-15(8-35-19)23(30)31/h1-6,14-15H,7-9H2,(H,28,29)(H,30,31)/t14-,15+.

What are the key properties of (4S)-2-[6-[[2-[(4R)-4-carboxy-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]oxymethoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

(4S)-2-[6-[[2-[(4R)-4-carboxy-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]oxymethoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 572.67 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-[6-[[2-[(4R)-4-carboxy-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]oxymethoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 59859459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).