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

C14H14ClN3OS2 — CID 156535709

IUPAC2-[(3S)-3-amino-4-hydroxy-1-(1,3-thiazol-5-yl)butyl]sulfanyl-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)cc1SC(C[C@H](N)CO)c1cncs1
InChIInChI=1S/C14H14ClN3OS2/c15-10-2-1-9(5-16)12(3-10)21-13(4-11(17)7-19)14-6-18-8-20-14/h1-3,6,8,11,13,19H,4,7,17H2/t11-,13?/m0/s1
InChIKeyHIMGQYNKYSNTGS-AMGKYWFPSA-N
MW339.87 g/mol
LogP3.21
Rot. Bonds6

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

2-[(3S)-3-amino-4-hydroxy-1-(1,3-thiazol-5-yl)butyl]sulfanyl-4-chlorobenzonitrile (PubChem CID 156535709) has the molecular formula C14H14ClN3OS2 and a molecular weight of 339.87 g/mol. Its IUPAC name is 2-[(3S)-3-amino-4-hydroxy-1-(1,3-thiazol-5-yl)butyl]sulfanyl-4-chlorobenzonitrile.

Molecular Properties

Compound Name2-[(3S)-3-amino-4-hydroxy-1-(1,3-thiazol-5-yl)butyl]sulfanyl-4-chlorobenzonitrile
PubChem CID156535709
Molecular FormulaC14H14ClN3OS2
Molecular Weight339.87 g/mol
Exact Mass339.03
IUPAC Name2-[(3S)-3-amino-4-hydroxy-1-(1,3-thiazol-5-yl)butyl]sulfanyl-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)cc1SC(C[C@H](N)CO)c1cncs1
InChIInChI=1S/C14H14ClN3OS2/c15-10-2-1-9(5-16)12(3-10)21-13(4-11(17)7-19)14-6-18-8-20-14/h1-3,6,8,11,13,19H,4,7,17H2/t11-,13?/m0/s1
InChIKeyHIMGQYNKYSNTGS-AMGKYWFPSA-N
XLogP3.21
TPSA82.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3S)-3-amino-4-hydroxy-1-(1,3-thiazol-5-yl)butyl]sulfanyl-5-chloropyridine-3-carbonitrile
CID 91434419
2-[4-[3-amino-4-hydroxy-1-(1,3-thiazol-5-yl)butyl]thiophen-2-yl]-4-chlorobenzonitrile
CID 76547919
(2S,4R)-2-amino-4-(1,3-thiazol-5-yl)pentan-1-ol
CID 58603986
4-[(3S)-3-amino-4-hydroxy-1-phenylbutyl]sulfanyl-6-methoxypyridine-3-carbonitrile
CID 66628331
4-chloro-2-methylsulfanylbenzonitrile
CID 19076710
2-(2-aminophenyl)sulfanyl-4-chlorobenzonitrile
CID 63082288
6-(2,4-dichlorophenyl)-2-hydrazinylpyridine-3-carbonitrile
CID 62252282
4-chloro-2-(hydroxymethyl)benzonitrile
CID 118269434
4-chloro-2-[[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-[(3R)-1,3-dihydroxybutan-2-yl]oxymethyl]sulfanylbenzonitrile
CID 174038592
chloro(1,3-thiazol-5-yl)methanamine
CID 67926841
2-amino-3-(1,3-thiazol-5-yl)propan-1-ol;hydrochloride
CID 22747843
2-(2,5-dichlorophenyl)sulfanylbenzonitrile
CID 29273025

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-amino-4-hydroxy-1-(1,3-thiazol-5-yl)butyl]sulfanyl-4-chlorobenzonitrile?
The IUPAC name of 2-[(3S)-3-amino-4-hydroxy-1-(1,3-thiazol-5-yl)butyl]sulfanyl-4-chlorobenzonitrile (CID 156535709) is 2-[(3S)-3-amino-4-hydroxy-1-(1,3-thiazol-5-yl)butyl]sulfanyl-4-chlorobenzonitrile.
What is the SMILES notation for 2-[(3S)-3-amino-4-hydroxy-1-(1,3-thiazol-5-yl)butyl]sulfanyl-4-chlorobenzonitrile?
The canonical SMILES for 2-[(3S)-3-amino-4-hydroxy-1-(1,3-thiazol-5-yl)butyl]sulfanyl-4-chlorobenzonitrile is N#Cc1ccc(Cl)cc1SC(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-4-chlorobenzonitrile?
The InChIKey is HIMGQYNKYSNTGS-AMGKYWFPSA-N. The full InChI is InChI=1S/C14H14ClN3OS2/c15-10-2-1-9(5-16)12(3-10)21-13(4-11(17)7-19)14-6-18-8-20-14/h1-3,6,8,11,13,19H,4,7,17H2/t11-,13?/m0/s1.
What are the key properties of 2-[(3S)-3-amino-4-hydroxy-1-(1,3-thiazol-5-yl)butyl]sulfanyl-4-chlorobenzonitrile?
2-[(3S)-3-amino-4-hydroxy-1-(1,3-thiazol-5-yl)butyl]sulfanyl-4-chlorobenzonitrile has a molecular weight of 339.87 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-4-chlorobenzonitrile is sourced from PubChem (CID 156535709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).