(2S,3S,4S,5R)-6-[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]oxane-2,3,4,5-tetrol

C16H18N4O5S2 — CID 57382433

IUPAC(2S,3S,4S,5R)-6-[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]oxane-2,3,4,5-tetrol
SMILESO[C@@H]1[C@H](O)[C@@H](O)OC(Cn2cc(CSc3nc4ccccc4s3)nn2)[C@@H]1O
InChIInChI=1S/C16H18N4O5S2/c21-12-10(25-15(24)14(23)13(12)22)6-20-5-8(18-19-20)7-26-16-17-9-3-1-2-4-11(9)27-16/h1-5,10,12-15,21-24H,6-7H2/t10?,12-,13-,14-,15-/m0/s1
InChIKeyPUICIZOBMUWBFT-UXMQIMJFSA-N
MW410.48 g/mol
LogP-0.02
Rot. Bonds5

About (2S,3S,4S,5R)-6-[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]oxane-2,3,4,5-tetrol

(2S,3S,4S,5R)-6-[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]oxane-2,3,4,5-tetrol (PubChem CID 57382433) has the molecular formula C16H18N4O5S2 and a molecular weight of 410.48 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2S,3S,4S,5R)-6-[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]oxane-2,3,4,5-tetrol
PubChem CID57382433
Molecular FormulaC16H18N4O5S2
Molecular Weight410.48 g/mol
Exact Mass410.07
IUPAC Name(2S,3S,4S,5R)-6-[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]oxane-2,3,4,5-tetrol
SMILESO[C@@H]1[C@H](O)[C@@H](O)OC(Cn2cc(CSc3nc4ccccc4s3)nn2)[C@@H]1O
InChIInChI=1S/C16H18N4O5S2/c21-12-10(25-15(24)14(23)13(12)22)6-20-5-8(18-19-20)7-26-16-17-9-3-1-2-4-11(9)27-16/h1-5,10,12-15,21-24H,6-7H2/t10?,12-,13-,14-,15-/m0/s1
InChIKeyPUICIZOBMUWBFT-UXMQIMJFSA-N
XLogP-0.02
TPSA133.75 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.48
LogP ≤ 5-0.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2S,3S,4S,5R)-6-[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]oxane-2,3,4,5-tetrol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[1-[(3,5-dichlorophenyl)methyl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 155537893
2-[[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 155811081
2-(quinolin-2-ylmethylsulfanyl)-1,3-benzothiazole
CID 6919192
1-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]triazole-4-carbohydrazide
CID 63582067
2-[[1-(3-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 57382660
7-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 20873999
[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanamine
CID 43530095
2-(2-ethylsulfinylethylsulfanyl)-1,3-benzothiazole
CID 847090
2-[3-(1-phenyltetrazol-5-yl)sulfanylpropylsulfanyl]-1,3-benzothiazole
CID 2328314
2-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)triazol-1-yl]ethyl]-6-(4-methylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione
CID 86342152
N-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-1,3-benzothiazole-2-carboxamide
CID 162855613
2-(2-methylidenebutylsulfanyl)-1,3-benzothiazole
CID 118036989

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]oxane-2,3,4,5-tetrol?
The IUPAC name of (2S,3S,4S,5R)-6-[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]oxane-2,3,4,5-tetrol (CID 57382433) is (2S,3S,4S,5R)-6-[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]oxane-2,3,4,5-tetrol.
What is the SMILES notation for (2S,3S,4S,5R)-6-[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]oxane-2,3,4,5-tetrol?
The canonical SMILES for (2S,3S,4S,5R)-6-[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]oxane-2,3,4,5-tetrol is O[C@@H]1[C@H](O)[C@@H](O)OC(Cn2cc(CSc3nc4ccccc4s3)nn2)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R)-6-[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]oxane-2,3,4,5-tetrol?
The InChIKey is PUICIZOBMUWBFT-UXMQIMJFSA-N. The full InChI is InChI=1S/C16H18N4O5S2/c21-12-10(25-15(24)14(23)13(12)22)6-20-5-8(18-19-20)7-26-16-17-9-3-1-2-4-11(9)27-16/h1-5,10,12-15,21-24H,6-7H2/t10?,12-,13-,14-,15-/m0/s1.
What are the key properties of (2S,3S,4S,5R)-6-[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]oxane-2,3,4,5-tetrol?
(2S,3S,4S,5R)-6-[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]oxane-2,3,4,5-tetrol has a molecular weight of 410.48 g/mol, XLogP of -0.02, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-6-[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]oxane-2,3,4,5-tetrol is sourced from PubChem (CID 57382433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).