[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-amino-3-(1,3-benzothiazol-2-yl)-5-(4-bromobenzoyl)thiophen-2-yl]sulfanyloxan-2-yl]methyl acetate

C32H29BrN2O10S3 — CID 166593568

About [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-amino-3-(1,3-benzothiazol-2-yl)-5-(4-bromobenzoyl)thiophen-2-yl]sulfanyloxan-2-yl]methyl acetate

[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-amino-3-(1,3-benzothiazol-2-yl)-5-(4-bromobenzoyl)thiophen-2-yl]sulfanyloxan-2-yl]methyl acetate (PubChem CID 166593568) has the molecular formula C32H29BrN2O10S3 and a molecular weight of 777.69 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-amino-3-(1,3-benzothiazol-2-yl)-5-(4-bromobenzoyl)thiophen-2-yl]sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-amino-3-(1,3-benzothiazol-2-yl)-5-(4-bromobenzoyl)thiophen-2-yl]sulfanyloxan-2-yl]methyl acetate
• PubChem CID: 166593568
• Molecular Formula: C32H29BrN2O10S3
• Molecular Weight: 777.69 g/mol
• Exact Mass: 776.02
• IUPAC Name: [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-amino-3-(1,3-benzothiazol-2-yl)-5-(4-bromobenzoyl)thiophen-2-yl]sulfanyloxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1OC(Sc2sc(C(=O)c3ccc(Br)cc3)c(N)c2-c2nc3ccccc3s2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C32H29BrN2O10S3/c1-14(36)41-13-21-26(42-15(2)37)27(43-16(3)38)28(44-17(4)39)31(45-21)48-32-23(30-35-20-7-5-6-8-22(20)46-30)24(34)29(47-32)25(40)18-9-11-19(33)12-10-18/h5-12,21,26-28,31H,13,34H2,1-4H3/t21-,26+,27+,28-,31?/m1/s1
• InChIKey: CYIHWQMUPAKXIU-GAMTVQFFSA-N
• XLogP: 5.78
• TPSA: 170.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	777.69
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-amino-3-(1,3-benzothiazol-2-yl)-5-(4-bromobenzoyl)thiophen-2-yl]sulfanyloxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-amino-3-(1,3-benzothiazol-2-yl)-5-(4-bromobenzoyl)thiophen-2-yl]sulfanyloxan-2-yl]methyl acetate (CID 166593568) is [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-amino-3-(1,3-benzothiazol-2-yl)-5-(4-bromobenzoyl)thiophen-2-yl]sulfanyloxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-amino-3-(1,3-benzothiazol-2-yl)-5-(4-bromobenzoyl)thiophen-2-yl]sulfanyloxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-amino-3-(1,3-benzothiazol-2-yl)-5-(4-bromobenzoyl)thiophen-2-yl]sulfanyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(Sc2sc(C(=O)c3ccc(Br)cc3)c(N)c2-c2nc3ccccc3s2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-amino-3-(1,3-benzothiazol-2-yl)-5-(4-bromobenzoyl)thiophen-2-yl]sulfanyloxan-2-yl]methyl acetate?

The InChIKey is CYIHWQMUPAKXIU-GAMTVQFFSA-N. The full InChI is InChI=1S/C32H29BrN2O10S3/c1-14(36)41-13-21-26(42-15(2)37)27(43-16(3)38)28(44-17(4)39)31(45-21)48-32-23(30-35-20-7-5-6-8-22(20)46-30)24(34)29(47-32)25(40)18-9-11-19(33)12-10-18/h5-12,21,26-28,31H,13,34H2,1-4H3/t21-,26+,27+,28-,31?/m1/s1.

What are the key properties of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-amino-3-(1,3-benzothiazol-2-yl)-5-(4-bromobenzoyl)thiophen-2-yl]sulfanyloxan-2-yl]methyl acetate?

[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-amino-3-(1,3-benzothiazol-2-yl)-5-(4-bromobenzoyl)thiophen-2-yl]sulfanyloxan-2-yl]methyl acetate has a molecular weight of 777.69 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-amino-3-(1,3-benzothiazol-2-yl)-5-(4-bromobenzoyl)thiophen-2-yl]sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 166593568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).