(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

C24H19Cl3F2N4O5S — CID 175360675

IUPAC(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
SMILESOC[C@@H]1O[C@@H](S)[C@@H](OCc2cocn2)[C@](c2ccc(Cl)c(Cl)c2)(n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@@H]1O
InChIInChI=1S/C24H19Cl3F2N4O5S/c25-14-2-1-12(5-15(14)26)24(33-6-18(31-32-33)11-3-16(28)20(27)17(29)4-11)21(35)19(7-34)38-23(39)22(24)37-9-13-8-36-10-30-13/h1-6,8,10,19,21-23,34-35,39H,7,9H2/t19-,21+,22+,23-,24+/m0/s1
InChIKeyHRIDMWSKBFVDHK-HCSYDALLSA-N
MW619.86 g/mol
LogP4.51
Rot. Bonds7

About (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

(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 (PubChem CID 175360675) has the molecular formula C24H19Cl3F2N4O5S and a molecular weight of 619.86 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175360675
Molecular FormulaC24H19Cl3F2N4O5S
Molecular Weight619.86 g/mol
Exact Mass618.01
IUPAC Name(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
SMILESOC[C@@H]1O[C@@H](S)[C@@H](OCc2cocn2)[C@](c2ccc(Cl)c(Cl)c2)(n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@@H]1O
InChIInChI=1S/C24H19Cl3F2N4O5S/c25-14-2-1-12(5-15(14)26)24(33-6-18(31-32-33)11-3-16(28)20(27)17(29)4-11)21(35)19(7-34)38-23(39)22(24)37-9-13-8-36-10-30-13/h1-6,8,10,19,21-23,34-35,39H,7,9H2/t19-,21+,22+,23-,24+/m0/s1
InChIKeyHRIDMWSKBFVDHK-HCSYDALLSA-N
XLogP4.51
TPSA115.66 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.86
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is OC[C@@H]1O[C@@H](S)[C@@H](OCc2cocn2)[C@](c2ccc(Cl)c(Cl)c2)(n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is HRIDMWSKBFVDHK-HCSYDALLSA-N. The full InChI is InChI=1S/C24H19Cl3F2N4O5S/c25-14-2-1-12(5-15(14)26)24(33-6-18(31-32-33)11-3-16(28)20(27)17(29)4-11)21(35)19(7-34)38-23(39)22(24)37-9-13-8-36-10-30-13/h1-6,8,10,19,21-23,34-35,39H,7,9H2/t19-,21+,22+,23-,24+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 619.86 g/mol, XLogP of 4.51, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 175360675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).