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

C19H20N6O4S3 — CID 174038559

IUPAC(3R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-(1,3-benzothiazol-6-ylsulfanyl)-2-(hydroxymethyl)-5-methoxyoxan-3-ol
SMILESCOC1C(n2cc(-c3csc(N)n3)nn2)[C@@H](O)C(CO)O[C@@H]1Sc1ccc2ncsc2c1
InChIInChI=1S/C19H20N6O4S3/c1-28-17-15(25-5-11(23-24-25)12-7-30-19(20)22-12)16(27)13(6-26)29-18(17)32-9-2-3-10-14(4-9)31-8-21-10/h2-5,7-8,13,15-18,26-27H,6H2,1H3,(H2,20,22)/t13?,15?,16-,17?,18+/m0/s1
InChIKeyLLWRYMXBJJKQLJ-IEIQWIKPSA-N
MW492.61 g/mol
LogP2.02
Rot. Bonds6

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

(3R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-(1,3-benzothiazol-6-ylsulfanyl)-2-(hydroxymethyl)-5-methoxyoxan-3-ol (PubChem CID 174038559) has the molecular formula C19H20N6O4S3 and a molecular weight of 492.61 g/mol. Its IUPAC name is (3R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-(1,3-benzothiazol-6-ylsulfanyl)-2-(hydroxymethyl)-5-methoxyoxan-3-ol.

Molecular Properties

Compound Name(3R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-(1,3-benzothiazol-6-ylsulfanyl)-2-(hydroxymethyl)-5-methoxyoxan-3-ol
PubChem CID174038559
Molecular FormulaC19H20N6O4S3
Molecular Weight492.61 g/mol
Exact Mass492.07
IUPAC Name(3R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-(1,3-benzothiazol-6-ylsulfanyl)-2-(hydroxymethyl)-5-methoxyoxan-3-ol
SMILESCOC1C(n2cc(-c3csc(N)n3)nn2)[C@@H](O)C(CO)O[C@@H]1Sc1ccc2ncsc2c1
InChIInChI=1S/C19H20N6O4S3/c1-28-17-15(25-5-11(23-24-25)12-7-30-19(20)22-12)16(27)13(6-26)29-18(17)32-9-2-3-10-14(4-9)31-8-21-10/h2-5,7-8,13,15-18,26-27H,6H2,1H3,(H2,20,22)/t13?,15?,16-,17?,18+/m0/s1
InChIKeyLLWRYMXBJJKQLJ-IEIQWIKPSA-N
XLogP2.02
TPSA141.43 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.61
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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

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Related Compounds

(3R,4S,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-(3,4-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol
CID 166587171
(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
(3R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol
CID 174038364
(3R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-[(5-ethynyl-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
CID 174038433
(5S)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-[(5-chloro-2-methyl-3-pyridinyl)sulfanyl]-5-ethoxy-2-(hydroxymethyl)oxan-3-ol
CID 174038602
(3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-3-ol
CID 166587233
(3R,4S,6R)-6-[(5-ethynyl-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]oxan-3-ol
CID 166587122
(2R,3R,4S,5R,6S)-6-[2-(1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 138516834
(2R,3R,4S,5R,6R)-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(2-methoxy-1,3-thiazol-4-yl)triazol-1-yl]oxane-3,5-diol
CID 177374064
(2R,3R,4S,5R,6R)-2-[(5-bromo-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(2-methyl-1,3-thiazol-4-yl)triazol-1-yl]oxane-3,5-diol
CID 139328168
(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
(2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(3,4-dichloro-2-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyloxane-2-carboxamide
CID 162662900

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-(1,3-benzothiazol-6-ylsulfanyl)-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
The IUPAC name of (3R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-(1,3-benzothiazol-6-ylsulfanyl)-2-(hydroxymethyl)-5-methoxyoxan-3-ol (CID 174038559) is (3R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-(1,3-benzothiazol-6-ylsulfanyl)-2-(hydroxymethyl)-5-methoxyoxan-3-ol.
What is the SMILES notation for (3R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-(1,3-benzothiazol-6-ylsulfanyl)-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
The canonical SMILES for (3R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-(1,3-benzothiazol-6-ylsulfanyl)-2-(hydroxymethyl)-5-methoxyoxan-3-ol is COC1C(n2cc(-c3csc(N)n3)nn2)[C@@H](O)C(CO)O[C@@H]1Sc1ccc2ncsc2c1.
What is the InChIKey of (3R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-(1,3-benzothiazol-6-ylsulfanyl)-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
The InChIKey is LLWRYMXBJJKQLJ-IEIQWIKPSA-N. The full InChI is InChI=1S/C19H20N6O4S3/c1-28-17-15(25-5-11(23-24-25)12-7-30-19(20)22-12)16(27)13(6-26)29-18(17)32-9-2-3-10-14(4-9)31-8-21-10/h2-5,7-8,13,15-18,26-27H,6H2,1H3,(H2,20,22)/t13?,15?,16-,17?,18+/m0/s1.
What are the key properties of (3R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-(1,3-benzothiazol-6-ylsulfanyl)-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
(3R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-(1,3-benzothiazol-6-ylsulfanyl)-2-(hydroxymethyl)-5-methoxyoxan-3-ol has a molecular weight of 492.61 g/mol, XLogP of 2.02, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-(1,3-benzothiazol-6-ylsulfanyl)-2-(hydroxymethyl)-5-methoxyoxan-3-ol is sourced from PubChem (CID 174038559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).