4-[1-[(2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]pyrazol-4-yl]-3H-1,3-thiazol-2-one

C17H17ClN4O5S2 — CID 164940954

IUPAC4-[1-[(2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]pyrazol-4-yl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(-c2cnn([C@@H]3C(O)[C@@H](Sc4cncc(Cl)c4)OC(CO)[C@@H]3O)c2)cs1
InChIInChI=1S/C17H17ClN4O5S2/c18-9-1-10(4-19-3-9)29-16-15(25)13(14(24)12(6-23)27-16)22-5-8(2-20-22)11-7-28-17(26)21-11/h1-5,7,12-16,23-25H,6H2,(H,21,26)/t12?,13-,14-,15?,16+/m0/s1
InChIKeyHNDVREXAPMMVPF-BEBHXBEKSA-N
MW456.93 g/mol
LogP1.12
Rot. Bonds5

About 4-[1-[(2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]pyrazol-4-yl]-3H-1,3-thiazol-2-one

4-[1-[(2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]pyrazol-4-yl]-3H-1,3-thiazol-2-one (PubChem CID 164940954) has the molecular formula C17H17ClN4O5S2 and a molecular weight of 456.93 g/mol. Its IUPAC name is 4-[1-[(2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]pyrazol-4-yl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[1-[(2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]pyrazol-4-yl]-3H-1,3-thiazol-2-one
PubChem CID164940954
Molecular FormulaC17H17ClN4O5S2
Molecular Weight456.93 g/mol
Exact Mass456.03
IUPAC Name4-[1-[(2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]pyrazol-4-yl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(-c2cnn([C@@H]3C(O)[C@@H](Sc4cncc(Cl)c4)OC(CO)[C@@H]3O)c2)cs1
InChIInChI=1S/C17H17ClN4O5S2/c18-9-1-10(4-19-3-9)29-16-15(25)13(14(24)12(6-23)27-16)22-5-8(2-20-22)11-7-28-17(26)21-11/h1-5,7,12-16,23-25H,6H2,(H,21,26)/t12?,13-,14-,15?,16+/m0/s1
InChIKeyHNDVREXAPMMVPF-BEBHXBEKSA-N
XLogP1.12
TPSA133.49 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-[1-[(2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]pyrazol-4-yl]-3H-1,3-thiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]pyrazol-4-yl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[1-[(2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]pyrazol-4-yl]-3H-1,3-thiazol-2-one (CID 164940954) is 4-[1-[(2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]pyrazol-4-yl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[1-[(2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]pyrazol-4-yl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[1-[(2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]pyrazol-4-yl]-3H-1,3-thiazol-2-one is O=c1[nH]c(-c2cnn([C@@H]3C(O)[C@@H](Sc4cncc(Cl)c4)OC(CO)[C@@H]3O)c2)cs1.
What is the InChIKey of 4-[1-[(2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]pyrazol-4-yl]-3H-1,3-thiazol-2-one?
The InChIKey is HNDVREXAPMMVPF-BEBHXBEKSA-N. The full InChI is InChI=1S/C17H17ClN4O5S2/c18-9-1-10(4-19-3-9)29-16-15(25)13(14(24)12(6-23)27-16)22-5-8(2-20-22)11-7-28-17(26)21-11/h1-5,7,12-16,23-25H,6H2,(H,21,26)/t12?,13-,14-,15?,16+/m0/s1.
What are the key properties of 4-[1-[(2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]pyrazol-4-yl]-3H-1,3-thiazol-2-one?
4-[1-[(2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]pyrazol-4-yl]-3H-1,3-thiazol-2-one has a molecular weight of 456.93 g/mol, XLogP of 1.12, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]pyrazol-4-yl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 164940954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).