4-[1-[(2R,4S,5R)-2-(3-chloro-4-methylphenyl)sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one

C₁₈H₁₉ClN₄O₅S₂ — CID 155634959

About 4-[1-[(2R,4S,5R)-2-(3-chloro-4-methylphenyl)sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one

4-[1-[(2R,4S,5R)-2-(3-chloro-4-methylphenyl)sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one (PubChem CID 155634959) has the molecular formula C₁₈H₁₉ClN₄O₅S₂ and a molecular weight of 470.96 g/mol. Its IUPAC name is 4-[1-[(2R,4S,5R)-2-(3-chloro-4-methylphenyl)sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one.

Molecular Properties

• Compound Name: 4-[1-[(2R,4S,5R)-2-(3-chloro-4-methylphenyl)sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one
• PubChem CID: 155634959
• Molecular Formula: C₁₈H₁₉ClN₄O₅S₂
• Molecular Weight: 470.96 g/mol
• Exact Mass: 470.05
• IUPAC Name: 4-[1-[(2R,4S,5R)-2-(3-chloro-4-methylphenyl)sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one
• SMILES: Cc1ccc(S[C@H]2OC(CO)[C@H](O)[C@H](n3cc(-c4csc(=O)[nH]4)nn3)C2O)cc1Cl
• InChI: InChI=1S/C18H19ClN4O5S2/c1-8-2-3-9(4-10(8)19)30-17-16(26)14(15(25)13(6-24)28-17)23-5-11(21-22-23)12-7-29-18(27)20-12/h2-5,7,13-17,24-26H,6H2,1H3,(H,20,27)/t13?,14-,15-,16?,17+/m0/s1
• InChIKey: QFXZCDKRLMTLPM-LAYQYYCJSA-N
• XLogP: 1.43
• TPSA: 133.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.96
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2R,4S,5R)-2-(3-chloro-4-methylphenyl)sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one?

The IUPAC name of 4-[1-[(2R,4S,5R)-2-(3-chloro-4-methylphenyl)sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one (CID 155634959) is 4-[1-[(2R,4S,5R)-2-(3-chloro-4-methylphenyl)sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one.

What is the SMILES notation for 4-[1-[(2R,4S,5R)-2-(3-chloro-4-methylphenyl)sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one?

The canonical SMILES for 4-[1-[(2R,4S,5R)-2-(3-chloro-4-methylphenyl)sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one is Cc1ccc(S[C@H]2OC(CO)[C@H](O)[C@H](n3cc(-c4csc(=O)[nH]4)nn3)C2O)cc1Cl.

What is the InChIKey of 4-[1-[(2R,4S,5R)-2-(3-chloro-4-methylphenyl)sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one?

The InChIKey is QFXZCDKRLMTLPM-LAYQYYCJSA-N. The full InChI is InChI=1S/C18H19ClN4O5S2/c1-8-2-3-9(4-10(8)19)30-17-16(26)14(15(25)13(6-24)28-17)23-5-11(21-22-23)12-7-29-18(27)20-12/h2-5,7,13-17,24-26H,6H2,1H3,(H,20,27)/t13?,14-,15-,16?,17+/m0/s1.

What are the key properties of 4-[1-[(2R,4S,5R)-2-(3-chloro-4-methylphenyl)sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one?

4-[1-[(2R,4S,5R)-2-(3-chloro-4-methylphenyl)sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one has a molecular weight of 470.96 g/mol, XLogP of 1.43, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(2R,4S,5R)-2-(3-chloro-4-methylphenyl)sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 155634959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155634959 — identifiers, structure, computed properties (public domain)

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