5-[3-[(2S,4S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid

C30H30N2O6S2 — CID 59104373

About 5-[3-[(2S,4S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid

5-[3-[(2S,4S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid (PubChem CID 59104373) has the molecular formula C30H30N2O6S2 and a molecular weight of 578.71 g/mol. Its IUPAC name is 5-[3-[(2S,4S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[3-[(2S,4S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
• PubChem CID: 59104373
• Molecular Formula: C30H30N2O6S2
• Molecular Weight: 578.71 g/mol
• Exact Mass: 578.15
• IUPAC Name: 5-[3-[(2S,4S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
• SMILES: O=C(O)CCCC(=O)Nc1cccc([C@H]2OC(c3ccc(CO)cc3)C[C@@H](CSc3nc4ccccc4s3)O2)c1
• InChI: InChI=1S/C30H30N2O6S2/c33-17-19-11-13-20(14-12-19)25-16-23(18-39-30-32-24-7-1-2-8-26(24)40-30)37-29(38-25)21-5-3-6-22(15-21)31-27(34)9-4-10-28(35)36/h1-3,5-8,11-15,23,25,29,33H,4,9-10,16-18H2,(H,31,34)(H,35,36)/t23-,25?,29+/m0/s1
• InChIKey: ONKIXROUQUCZEY-JCDMWSLJSA-N
• XLogP: 6.32
• TPSA: 117.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.71
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2S,4S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?

The IUPAC name of 5-[3-[(2S,4S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid (CID 59104373) is 5-[3-[(2S,4S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[3-[(2S,4S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?

The canonical SMILES for 5-[3-[(2S,4S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid is O=C(O)CCCC(=O)Nc1cccc([C@H]2OC(c3ccc(CO)cc3)C[C@@H](CSc3nc4ccccc4s3)O2)c1.

What is the InChIKey of 5-[3-[(2S,4S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?

The InChIKey is ONKIXROUQUCZEY-JCDMWSLJSA-N. The full InChI is InChI=1S/C30H30N2O6S2/c33-17-19-11-13-20(14-12-19)25-16-23(18-39-30-32-24-7-1-2-8-26(24)40-30)37-29(38-25)21-5-3-6-22(15-21)31-27(34)9-4-10-28(35)36/h1-3,5-8,11-15,23,25,29,33H,4,9-10,16-18H2,(H,31,34)(H,35,36)/t23-,25?,29+/m0/s1.

What are the key properties of 5-[3-[(2S,4S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?

5-[3-[(2S,4S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid has a molecular weight of 578.71 g/mol, XLogP of 6.32, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(2S,4S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid is sourced from PubChem (CID 59104373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).