5-chloro-3-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-1,3-thiazol-2-yl)pyrazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile

C18H15Cl2N5O4S2 — CID 175229560

IUPAC5-chloro-3-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-1,3-thiazol-2-yl)pyrazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile
SMILESN#Cc1ncc(Cl)cc1S[C@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3nc(Cl)cs3)cn2)[C@H]1O
InChIInChI=1S/C18H15Cl2N5O4S2/c19-9-1-12(10(2-21)22-4-9)31-18-16(28)14(15(27)11(6-26)29-18)25-5-8(3-23-25)17-24-13(20)7-30-17/h1,3-5,7,11,14-16,18,26-28H,6H2/t11-,14+,15+,16-,18-/m1/s1
InChIKeyYHLRNCYDGGMOIS-PTERYMMESA-N
MW500.39 g/mol
LogP2.35
Rot. Bonds5

About 5-chloro-3-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-1,3-thiazol-2-yl)pyrazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile

5-chloro-3-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-1,3-thiazol-2-yl)pyrazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile (PubChem CID 175229560) has the molecular formula C18H15Cl2N5O4S2 and a molecular weight of 500.39 g/mol. Its IUPAC name is 5-chloro-3-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-1,3-thiazol-2-yl)pyrazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile.

Molecular Properties

Compound Name5-chloro-3-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-1,3-thiazol-2-yl)pyrazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile
PubChem CID175229560
Molecular FormulaC18H15Cl2N5O4S2
Molecular Weight500.39 g/mol
Exact Mass498.99
IUPAC Name5-chloro-3-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-1,3-thiazol-2-yl)pyrazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile
SMILESN#Cc1ncc(Cl)cc1S[C@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3nc(Cl)cs3)cn2)[C@H]1O
InChIInChI=1S/C18H15Cl2N5O4S2/c19-9-1-12(10(2-21)22-4-9)31-18-16(28)14(15(27)11(6-26)29-18)25-5-8(3-23-25)17-24-13(20)7-30-17/h1,3-5,7,11,14-16,18,26-28H,6H2/t11-,14+,15+,16-,18-/m1/s1
InChIKeyYHLRNCYDGGMOIS-PTERYMMESA-N
XLogP2.35
TPSA137.31 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.39
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-1,3-thiazol-2-yl)pyrazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile?
The IUPAC name of 5-chloro-3-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-1,3-thiazol-2-yl)pyrazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile (CID 175229560) is 5-chloro-3-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-1,3-thiazol-2-yl)pyrazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile.
What is the SMILES notation for 5-chloro-3-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-1,3-thiazol-2-yl)pyrazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile?
The canonical SMILES for 5-chloro-3-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-1,3-thiazol-2-yl)pyrazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile is N#Cc1ncc(Cl)cc1S[C@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3nc(Cl)cs3)cn2)[C@H]1O.
What is the InChIKey of 5-chloro-3-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-1,3-thiazol-2-yl)pyrazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile?
The InChIKey is YHLRNCYDGGMOIS-PTERYMMESA-N. The full InChI is InChI=1S/C18H15Cl2N5O4S2/c19-9-1-12(10(2-21)22-4-9)31-18-16(28)14(15(27)11(6-26)29-18)25-5-8(3-23-25)17-24-13(20)7-30-17/h1,3-5,7,11,14-16,18,26-28H,6H2/t11-,14+,15+,16-,18-/m1/s1.
What are the key properties of 5-chloro-3-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-1,3-thiazol-2-yl)pyrazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile?
5-chloro-3-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-1,3-thiazol-2-yl)pyrazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile has a molecular weight of 500.39 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-1,3-thiazol-2-yl)pyrazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile is sourced from PubChem (CID 175229560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).