(3R,4S,6R)-6-(5-chloro-2-isocyanophenyl)sulfanyl-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol

C19H17Cl2N5O4S2 — CID 166587130

About (3R,4S,6R)-6-(5-chloro-2-isocyanophenyl)sulfanyl-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol

(3R,4S,6R)-6-(5-chloro-2-isocyanophenyl)sulfanyl-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol (PubChem CID 166587130) has the molecular formula C19H17Cl2N5O4S2 and a molecular weight of 514.42 g/mol. Its IUPAC name is (3R,4S,6R)-6-(5-chloro-2-isocyanophenyl)sulfanyl-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol.

Molecular Properties

• Compound Name: (3R,4S,6R)-6-(5-chloro-2-isocyanophenyl)sulfanyl-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
• PubChem CID: 166587130
• Molecular Formula: C19H17Cl2N5O4S2
• Molecular Weight: 514.42 g/mol
• Exact Mass: 513.01
• IUPAC Name: (3R,4S,6R)-6-(5-chloro-2-isocyanophenyl)sulfanyl-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
• SMILES: [C-]#[N+]c1ccc(Cl)cc1S[C@H]1OC(CO)[C@H](O)[C@H](n2cc(-c3nc(Cl)cs3)nn2)C1OC
• InChI: InChI=1S/C19H17Cl2N5O4S2/c1-22-10-4-3-9(20)5-13(10)32-19-17(29-2)15(16(28)12(7-27)30-19)26-6-11(24-25-26)18-23-14(21)8-31-18/h3-6,8,12,15-17,19,27-28H,7H2,2H3/t12?,15-,16-,17?,19+/m0/s1
• InChIKey: WCGGFDFAINSYBG-YYUZTVRYSA-N
• XLogP: 3.69
• TPSA: 106.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.42
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-6-(5-chloro-2-isocyanophenyl)sulfanyl-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?

The IUPAC name of (3R,4S,6R)-6-(5-chloro-2-isocyanophenyl)sulfanyl-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol (CID 166587130) is (3R,4S,6R)-6-(5-chloro-2-isocyanophenyl)sulfanyl-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol.

What is the SMILES notation for (3R,4S,6R)-6-(5-chloro-2-isocyanophenyl)sulfanyl-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?

The canonical SMILES for (3R,4S,6R)-6-(5-chloro-2-isocyanophenyl)sulfanyl-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol is [C-]#[N+]c1ccc(Cl)cc1S[C@H]1OC(CO)[C@H](O)[C@H](n2cc(-c3nc(Cl)cs3)nn2)C1OC.

What is the InChIKey of (3R,4S,6R)-6-(5-chloro-2-isocyanophenyl)sulfanyl-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?

The InChIKey is WCGGFDFAINSYBG-YYUZTVRYSA-N. The full InChI is InChI=1S/C19H17Cl2N5O4S2/c1-22-10-4-3-9(20)5-13(10)32-19-17(29-2)15(16(28)12(7-27)30-19)26-6-11(24-25-26)18-23-14(21)8-31-18/h3-6,8,12,15-17,19,27-28H,7H2,2H3/t12?,15-,16-,17?,19+/m0/s1.

What are the key properties of (3R,4S,6R)-6-(5-chloro-2-isocyanophenyl)sulfanyl-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?

(3R,4S,6R)-6-(5-chloro-2-isocyanophenyl)sulfanyl-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol has a molecular weight of 514.42 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,6R)-6-(5-chloro-2-isocyanophenyl)sulfanyl-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol is sourced from PubChem (CID 166587130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).