(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

C20H18Cl2F2N4O4S — CID 175167786

IUPAC(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
SMILESCO[C@@H]1[C@H](S)O[C@@H](CO)[C@@H](O)[C@@]1(c1cncc(Cl)c1)n1cc(-c2cc(F)c(Cl)c(F)c2)nn1
InChIInChI=1S/C20H18Cl2F2N4O4S/c1-31-18-19(33)32-15(8-29)17(30)20(18,10-4-11(21)6-25-5-10)28-7-14(26-27-28)9-2-12(23)16(22)13(24)3-9/h2-7,15,17-19,29-30,33H,8H2,1H3/t15-,17+,18+,19-,20+/m0/s1
InChIKeyLMTMORDDEUICTQ-FAJAVTLNSA-N
MW519.36 g/mol
LogP2.69
Rot. Bonds5

About (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

(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 (PubChem CID 175167786) has the molecular formula C20H18Cl2F2N4O4S and a molecular weight of 519.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175167786
Molecular FormulaC20H18Cl2F2N4O4S
Molecular Weight519.36 g/mol
Exact Mass518.04
IUPAC Name(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
SMILESCO[C@@H]1[C@H](S)O[C@@H](CO)[C@@H](O)[C@@]1(c1cncc(Cl)c1)n1cc(-c2cc(F)c(Cl)c(F)c2)nn1
InChIInChI=1S/C20H18Cl2F2N4O4S/c1-31-18-19(33)32-15(8-29)17(30)20(18,10-4-11(21)6-25-5-10)28-7-14(26-27-28)9-2-12(23)16(22)13(24)3-9/h2-7,15,17-19,29-30,33H,8H2,1H3/t15-,17+,18+,19-,20+/m0/s1
InChIKeyLMTMORDDEUICTQ-FAJAVTLNSA-N
XLogP2.69
TPSA102.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.36
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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-(5-chloro-3-pyridinyl)-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-3-ol?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@H]1[C@H](S)O[C@@H](CO)[C@@H](O)[C@@]1(c1cncc(Cl)c1)n1cc(-c2cc(F)c(Cl)c(F)c2)nn1.
What is the InChIKey of (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?
The InChIKey is LMTMORDDEUICTQ-FAJAVTLNSA-N. The full InChI is InChI=1S/C20H18Cl2F2N4O4S/c1-31-18-19(33)32-15(8-29)17(30)20(18,10-4-11(21)6-25-5-10)28-7-14(26-27-28)9-2-12(23)16(22)13(24)3-9/h2-7,15,17-19,29-30,33H,8H2,1H3/t15-,17+,18+,19-,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 519.36 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 9 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-(5-chloro-3-pyridinyl)-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-3-ol is sourced from PubChem (CID 175167786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).