2-[(3S)-3-amino-4-hydroxy-1-(1,3-thiazol-5-yl)butyl]sulfanyl-5-chloropyridine-3-carbonitrile

C13H13ClN4OS2 — CID 91434419

IUPAC2-[(3S)-3-amino-4-hydroxy-1-(1,3-thiazol-5-yl)butyl]sulfanyl-5-chloropyridine-3-carbonitrile
SMILESN#Cc1cc(Cl)cnc1SC(C[C@H](N)CO)c1cncs1
InChIInChI=1S/C13H13ClN4OS2/c14-9-1-8(3-15)13(18-4-9)21-11(2-10(16)6-19)12-5-17-7-20-12/h1,4-5,7,10-11,19H,2,6,16H2/t10-,11?/m0/s1
InChIKeyHTKSSNUQYKTPJO-VUWPPUDQSA-N
MW340.86 g/mol
LogP2.61
Rot. Bonds6

About 2-[(3S)-3-amino-4-hydroxy-1-(1,3-thiazol-5-yl)butyl]sulfanyl-5-chloropyridine-3-carbonitrile

2-[(3S)-3-amino-4-hydroxy-1-(1,3-thiazol-5-yl)butyl]sulfanyl-5-chloropyridine-3-carbonitrile (PubChem CID 91434419) has the molecular formula C13H13ClN4OS2 and a molecular weight of 340.86 g/mol. Its IUPAC name is 2-[(3S)-3-amino-4-hydroxy-1-(1,3-thiazol-5-yl)butyl]sulfanyl-5-chloropyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3S)-3-amino-4-hydroxy-1-(1,3-thiazol-5-yl)butyl]sulfanyl-5-chloropyridine-3-carbonitrile
PubChem CID91434419
Molecular FormulaC13H13ClN4OS2
Molecular Weight340.86 g/mol
Exact Mass340.02
IUPAC Name2-[(3S)-3-amino-4-hydroxy-1-(1,3-thiazol-5-yl)butyl]sulfanyl-5-chloropyridine-3-carbonitrile
SMILESN#Cc1cc(Cl)cnc1SC(C[C@H](N)CO)c1cncs1
InChIInChI=1S/C13H13ClN4OS2/c14-9-1-8(3-15)13(18-4-9)21-11(2-10(16)6-19)12-5-17-7-20-12/h1,4-5,7,10-11,19H,2,6,16H2/t10-,11?/m0/s1
InChIKeyHTKSSNUQYKTPJO-VUWPPUDQSA-N
XLogP2.61
TPSA95.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-amino-4-hydroxy-1-(1,3-thiazol-5-yl)butyl]sulfanyl-5-chloropyridine-3-carbonitrile?
The IUPAC name of 2-[(3S)-3-amino-4-hydroxy-1-(1,3-thiazol-5-yl)butyl]sulfanyl-5-chloropyridine-3-carbonitrile (CID 91434419) is 2-[(3S)-3-amino-4-hydroxy-1-(1,3-thiazol-5-yl)butyl]sulfanyl-5-chloropyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3S)-3-amino-4-hydroxy-1-(1,3-thiazol-5-yl)butyl]sulfanyl-5-chloropyridine-3-carbonitrile?
The canonical SMILES for 2-[(3S)-3-amino-4-hydroxy-1-(1,3-thiazol-5-yl)butyl]sulfanyl-5-chloropyridine-3-carbonitrile is N#Cc1cc(Cl)cnc1SC(C[C@H](N)CO)c1cncs1.
What is the InChIKey of 2-[(3S)-3-amino-4-hydroxy-1-(1,3-thiazol-5-yl)butyl]sulfanyl-5-chloropyridine-3-carbonitrile?
The InChIKey is HTKSSNUQYKTPJO-VUWPPUDQSA-N. The full InChI is InChI=1S/C13H13ClN4OS2/c14-9-1-8(3-15)13(18-4-9)21-11(2-10(16)6-19)12-5-17-7-20-12/h1,4-5,7,10-11,19H,2,6,16H2/t10-,11?/m0/s1.
What are the key properties of 2-[(3S)-3-amino-4-hydroxy-1-(1,3-thiazol-5-yl)butyl]sulfanyl-5-chloropyridine-3-carbonitrile?
2-[(3S)-3-amino-4-hydroxy-1-(1,3-thiazol-5-yl)butyl]sulfanyl-5-chloropyridine-3-carbonitrile has a molecular weight of 340.86 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-amino-4-hydroxy-1-(1,3-thiazol-5-yl)butyl]sulfanyl-5-chloropyridine-3-carbonitrile is sourced from PubChem (CID 91434419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).