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

C19H18ClN5O4S3 — CID 165175292

IUPAC(2R,3R,4S,5R,6R)-6-(1,3-benzothiazol-6-ylsulfanyl)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
SMILESCO[C@@H]1[C@@H](n2cc(-c3nc(Cl)cs3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Sc1ccc2ncsc2c1
InChIInChI=1S/C19H18ClN5O4S3/c1-28-17-15(25-5-11(23-24-25)18-22-14(20)7-30-18)16(27)12(6-26)29-19(17)32-9-2-3-10-13(4-9)31-8-21-10/h2-5,7-8,12,15-17,19,26-27H,6H2,1H3/t12-,15+,16+,17-,19-/m1/s1
InChIKeyVSNSTNRJXDIZSW-WCARXYILSA-N
MW512.04 g/mol
LogP3.09
Rot. Bonds6

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

(2R,3R,4S,5R,6R)-6-(1,3-benzothiazol-6-ylsulfanyl)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol (PubChem CID 165175292) has the molecular formula C19H18ClN5O4S3 and a molecular weight of 512.04 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-6-(1,3-benzothiazol-6-ylsulfanyl)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-6-(1,3-benzothiazol-6-ylsulfanyl)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
PubChem CID165175292
Molecular FormulaC19H18ClN5O4S3
Molecular Weight512.04 g/mol
Exact Mass511.02
IUPAC Name(2R,3R,4S,5R,6R)-6-(1,3-benzothiazol-6-ylsulfanyl)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
SMILESCO[C@@H]1[C@@H](n2cc(-c3nc(Cl)cs3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Sc1ccc2ncsc2c1
InChIInChI=1S/C19H18ClN5O4S3/c1-28-17-15(25-5-11(23-24-25)18-22-14(20)7-30-18)16(27)12(6-26)29-19(17)32-9-2-3-10-13(4-9)31-8-21-10/h2-5,7-8,12,15-17,19,26-27H,6H2,1H3/t12-,15+,16+,17-,19-/m1/s1
InChIKeyVSNSTNRJXDIZSW-WCARXYILSA-N
XLogP3.09
TPSA115.41 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.04
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (2R,3R,4S,5R,6R)-6-(1,3-benzothiazol-6-ylsulfanyl)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-6-(1,3-benzothiazol-6-ylsulfanyl)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
The IUPAC name of (2R,3R,4S,5R,6R)-6-(1,3-benzothiazol-6-ylsulfanyl)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol (CID 165175292) is (2R,3R,4S,5R,6R)-6-(1,3-benzothiazol-6-ylsulfanyl)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-6-(1,3-benzothiazol-6-ylsulfanyl)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
The canonical SMILES for (2R,3R,4S,5R,6R)-6-(1,3-benzothiazol-6-ylsulfanyl)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol is CO[C@@H]1[C@@H](n2cc(-c3nc(Cl)cs3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Sc1ccc2ncsc2c1.
What is the InChIKey of (2R,3R,4S,5R,6R)-6-(1,3-benzothiazol-6-ylsulfanyl)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
The InChIKey is VSNSTNRJXDIZSW-WCARXYILSA-N. The full InChI is InChI=1S/C19H18ClN5O4S3/c1-28-17-15(25-5-11(23-24-25)18-22-14(20)7-30-18)16(27)12(6-26)29-19(17)32-9-2-3-10-13(4-9)31-8-21-10/h2-5,7-8,12,15-17,19,26-27H,6H2,1H3/t12-,15+,16+,17-,19-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-6-(1,3-benzothiazol-6-ylsulfanyl)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
(2R,3R,4S,5R,6R)-6-(1,3-benzothiazol-6-ylsulfanyl)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol has a molecular weight of 512.04 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-6-(1,3-benzothiazol-6-ylsulfanyl)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol is sourced from PubChem (CID 165175292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).