3-[(2S,3S,4R,5S,6S)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-5-[(3,5-difluoro-4-hydroxyphenyl)methoxy]-3-hydroxy-2-(hydroxymethyl)-6-sulfanyloxan-4-yl]-5-chloropyridine-2-carbonitrile

C24H20ClF2N7O5S2 — CID 175239053

IUPAC3-[(2S,3S,4R,5S,6S)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-5-[(3,5-difluoro-4-hydroxyphenyl)methoxy]-3-hydroxy-2-(hydroxymethyl)-6-sulfanyloxan-4-yl]-5-chloropyridine-2-carbonitrile
SMILESN#Cc1ncc(Cl)cc1[C@@]1(n2cc(-c3csc(N)n3)nn2)[C@H](O)[C@H](CO)O[C@@H](S)[C@H]1OCc1cc(F)c(O)c(F)c1
InChIInChI=1S/C24H20ClF2N7O5S2/c25-11-3-12(15(4-28)30-5-11)24(34-6-16(32-33-34)17-9-41-23(29)31-17)20(37)18(7-35)39-22(40)21(24)38-8-10-1-13(26)19(36)14(27)2-10/h1-3,5-6,9,18,20-22,35-37,40H,7-8H2,(H2,29,31)/t18-,20+,21+,22-,24+/m0/s1
InChIKeyDWYQFTVLZRZROD-MMIGAADJSA-N
MW624.05 g/mol
LogP2.22
Rot. Bonds7

About 3-[(2S,3S,4R,5S,6S)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-5-[(3,5-difluoro-4-hydroxyphenyl)methoxy]-3-hydroxy-2-(hydroxymethyl)-6-sulfanyloxan-4-yl]-5-chloropyridine-2-carbonitrile

3-[(2S,3S,4R,5S,6S)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-5-[(3,5-difluoro-4-hydroxyphenyl)methoxy]-3-hydroxy-2-(hydroxymethyl)-6-sulfanyloxan-4-yl]-5-chloropyridine-2-carbonitrile (PubChem CID 175239053) has the molecular formula C24H20ClF2N7O5S2 and a molecular weight of 624.05 g/mol. Its IUPAC name is 3-[(2S,3S,4R,5S,6S)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-5-[(3,5-difluoro-4-hydroxyphenyl)methoxy]-3-hydroxy-2-(hydroxymethyl)-6-sulfanyloxan-4-yl]-5-chloropyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[(2S,3S,4R,5S,6S)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-5-[(3,5-difluoro-4-hydroxyphenyl)methoxy]-3-hydroxy-2-(hydroxymethyl)-6-sulfanyloxan-4-yl]-5-chloropyridine-2-carbonitrile
PubChem CID175239053
Molecular FormulaC24H20ClF2N7O5S2
Molecular Weight624.05 g/mol
Exact Mass623.06
IUPAC Name3-[(2S,3S,4R,5S,6S)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-5-[(3,5-difluoro-4-hydroxyphenyl)methoxy]-3-hydroxy-2-(hydroxymethyl)-6-sulfanyloxan-4-yl]-5-chloropyridine-2-carbonitrile
SMILESN#Cc1ncc(Cl)cc1[C@@]1(n2cc(-c3csc(N)n3)nn2)[C@H](O)[C@H](CO)O[C@@H](S)[C@H]1OCc1cc(F)c(O)c(F)c1
InChIInChI=1S/C24H20ClF2N7O5S2/c25-11-3-12(15(4-28)30-5-11)24(34-6-16(32-33-34)17-9-41-23(29)31-17)20(37)18(7-35)39-22(40)21(24)38-8-10-1-13(26)19(36)14(27)2-10/h1-3,5-6,9,18,20-22,35-37,40H,7-8H2,(H2,29,31)/t18-,20+,21+,22-,24+/m0/s1
InChIKeyDWYQFTVLZRZROD-MMIGAADJSA-N
XLogP2.22
TPSA185.45 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.05
LogP ≤ 52.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[(2S,3S,4R,5S,6S)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-5-[(3,5-difluoro-4-hydroxyphenyl)methoxy]-3-hydroxy-2-(hydroxymethyl)-6-sulfanyloxan-4-yl]-5-chloropyridine-2-carbonitrile with MolForge

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Related Compounds

(2R,3R,5R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-4-(5-chloro-2-methyl-3-pyridinyl)-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-3-ol
CID 175238974
5-chloro-3-[(2S,3S,4R,5S,6S)-5-ethoxy-3-hydroxy-2-(hydroxymethyl)-6-sulfanyl-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-4-yl]pyridine-2-carbonitrile
CID 175372715
5-bromo-3-[(2S,3S,4R,5S,6S)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3-hydroxy-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-4-yl]pyridine-2-carbonitrile
CID 175239065
(2S,3S,4R,5S,6S)-4-(5-chloro-2-pyridin-2-yl-3-pyridinyl)-2-(hydroxymethyl)-5-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]-6-sulfanyloxan-3-ol
CID 175239090
(2S,3S,4R,5S,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-4-(5-chloro-3-pyridinyl)-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-3-ol
CID 175167786
(2S,3S,4R,5S,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-4-(3,4-dichlorophenyl)-2-(hydroxymethyl)-5-(1,3-oxazol-4-ylmethoxy)-6-sulfanyloxan-3-ol
CID 175360675
(2S,3S,4R,5S,6S)-4-(5-bromo-3-pyridinyl)-2-(hydroxymethyl)-6-sulfanyl-5-(1,3-thiazol-4-ylmethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 175158693
(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
(2S,3S,4R,5S,6S)-4-(5-bromo-3-pyridinyl)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-3-ol
CID 175239111
(2S,4R,5R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
CID 171441713
(2S,3R,4R,5R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
CID 174226799
(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

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S,4R,5S,6S)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-5-[(3,5-difluoro-4-hydroxyphenyl)methoxy]-3-hydroxy-2-(hydroxymethyl)-6-sulfanyloxan-4-yl]-5-chloropyridine-2-carbonitrile?
The IUPAC name of 3-[(2S,3S,4R,5S,6S)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-5-[(3,5-difluoro-4-hydroxyphenyl)methoxy]-3-hydroxy-2-(hydroxymethyl)-6-sulfanyloxan-4-yl]-5-chloropyridine-2-carbonitrile (CID 175239053) is 3-[(2S,3S,4R,5S,6S)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-5-[(3,5-difluoro-4-hydroxyphenyl)methoxy]-3-hydroxy-2-(hydroxymethyl)-6-sulfanyloxan-4-yl]-5-chloropyridine-2-carbonitrile.
What is the SMILES notation for 3-[(2S,3S,4R,5S,6S)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-5-[(3,5-difluoro-4-hydroxyphenyl)methoxy]-3-hydroxy-2-(hydroxymethyl)-6-sulfanyloxan-4-yl]-5-chloropyridine-2-carbonitrile?
The canonical SMILES for 3-[(2S,3S,4R,5S,6S)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-5-[(3,5-difluoro-4-hydroxyphenyl)methoxy]-3-hydroxy-2-(hydroxymethyl)-6-sulfanyloxan-4-yl]-5-chloropyridine-2-carbonitrile is N#Cc1ncc(Cl)cc1[C@@]1(n2cc(-c3csc(N)n3)nn2)[C@H](O)[C@H](CO)O[C@@H](S)[C@H]1OCc1cc(F)c(O)c(F)c1.
What is the InChIKey of 3-[(2S,3S,4R,5S,6S)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-5-[(3,5-difluoro-4-hydroxyphenyl)methoxy]-3-hydroxy-2-(hydroxymethyl)-6-sulfanyloxan-4-yl]-5-chloropyridine-2-carbonitrile?
The InChIKey is DWYQFTVLZRZROD-MMIGAADJSA-N. The full InChI is InChI=1S/C24H20ClF2N7O5S2/c25-11-3-12(15(4-28)30-5-11)24(34-6-16(32-33-34)17-9-41-23(29)31-17)20(37)18(7-35)39-22(40)21(24)38-8-10-1-13(26)19(36)14(27)2-10/h1-3,5-6,9,18,20-22,35-37,40H,7-8H2,(H2,29,31)/t18-,20+,21+,22-,24+/m0/s1.
What are the key properties of 3-[(2S,3S,4R,5S,6S)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-5-[(3,5-difluoro-4-hydroxyphenyl)methoxy]-3-hydroxy-2-(hydroxymethyl)-6-sulfanyloxan-4-yl]-5-chloropyridine-2-carbonitrile?
3-[(2S,3S,4R,5S,6S)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-5-[(3,5-difluoro-4-hydroxyphenyl)methoxy]-3-hydroxy-2-(hydroxymethyl)-6-sulfanyloxan-4-yl]-5-chloropyridine-2-carbonitrile has a molecular weight of 624.05 g/mol, XLogP of 2.22, 7 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S,4R,5S,6S)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-5-[(3,5-difluoro-4-hydroxyphenyl)methoxy]-3-hydroxy-2-(hydroxymethyl)-6-sulfanyloxan-4-yl]-5-chloropyridine-2-carbonitrile is sourced from PubChem (CID 175239053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).