4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-3-hydroxy-5-(hydroxymethyl)furan-2-one

C20H12Cl2N2O4S4 — CID 18758532

About 4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-3-hydroxy-5-(hydroxymethyl)furan-2-one

4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-3-hydroxy-5-(hydroxymethyl)furan-2-one (PubChem CID 18758532) has the molecular formula C20H12Cl2N2O4S4 and a molecular weight of 543.50 g/mol. Its IUPAC name is 4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-3-hydroxy-5-(hydroxymethyl)furan-2-one.

Molecular Properties

• Compound Name: 4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-3-hydroxy-5-(hydroxymethyl)furan-2-one
• PubChem CID: 18758532
• Molecular Formula: C20H12Cl2N2O4S4
• Molecular Weight: 543.50 g/mol
• Exact Mass: 541.91
• IUPAC Name: 4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-3-hydroxy-5-(hydroxymethyl)furan-2-one
• SMILES: O=C1OC(CO)(CSc2nc3cc(Cl)ccc3s2)C(Sc2nc3cc(Cl)ccc3s2)=C1O
• InChI: InChI=1S/C20H12Cl2N2O4S4/c21-9-1-3-13-11(5-9)23-18(30-13)29-8-20(7-25)16(15(26)17(27)28-20)32-19-24-12-6-10(22)2-4-14(12)31-19/h1-6,25-26H,7-8H2
• InChIKey: XBHYKWWOGXOZMZ-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 92.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.50
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-3-hydroxy-5-(hydroxymethyl)furan-2-one?

The IUPAC name of 4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-3-hydroxy-5-(hydroxymethyl)furan-2-one (CID 18758532) is 4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-3-hydroxy-5-(hydroxymethyl)furan-2-one.

What is the SMILES notation for 4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-3-hydroxy-5-(hydroxymethyl)furan-2-one?

The canonical SMILES for 4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-3-hydroxy-5-(hydroxymethyl)furan-2-one is O=C1OC(CO)(CSc2nc3cc(Cl)ccc3s2)C(Sc2nc3cc(Cl)ccc3s2)=C1O.

What is the InChIKey of 4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-3-hydroxy-5-(hydroxymethyl)furan-2-one?

The InChIKey is XBHYKWWOGXOZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2N2O4S4/c21-9-1-3-13-11(5-9)23-18(30-13)29-8-20(7-25)16(15(26)17(27)28-20)32-19-24-12-6-10(22)2-4-14(12)31-19/h1-6,25-26H,7-8H2.

What are the key properties of 4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-3-hydroxy-5-(hydroxymethyl)furan-2-one?

4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-3-hydroxy-5-(hydroxymethyl)furan-2-one has a molecular weight of 543.50 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-3-hydroxy-5-(hydroxymethyl)furan-2-one is sourced from PubChem (CID 18758532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).