3-chloro-5-[[(2S)-1-hydroxypropan-2-yl]amino]-1,2-thiazole-4-carbonitrile

C7H8ClN3OS — CID 130687983

IUPAC3-chloro-5-[[(2S)-1-hydroxypropan-2-yl]amino]-1,2-thiazole-4-carbonitrile
SMILESC[C@@H](CO)Nc1snc(Cl)c1C#N
InChIInChI=1S/C7H8ClN3OS/c1-4(3-12)10-7-5(2-9)6(8)11-13-7/h4,10,12H,3H2,1H3/t4-/m0/s1
InChIKeyUPCDGNIXDSLKRG-BYPYZUCNSA-N
MW217.68 g/mol
LogP1.46
Rot. Bonds3

About 3-chloro-5-[[(2S)-1-hydroxypropan-2-yl]amino]-1,2-thiazole-4-carbonitrile

3-chloro-5-[[(2S)-1-hydroxypropan-2-yl]amino]-1,2-thiazole-4-carbonitrile (PubChem CID 130687983) has the molecular formula C7H8ClN3OS and a molecular weight of 217.68 g/mol. Its IUPAC name is 3-chloro-5-[[(2S)-1-hydroxypropan-2-yl]amino]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[[(2S)-1-hydroxypropan-2-yl]amino]-1,2-thiazole-4-carbonitrile
PubChem CID130687983
Molecular FormulaC7H8ClN3OS
Molecular Weight217.68 g/mol
Exact Mass217.01
IUPAC Name3-chloro-5-[[(2S)-1-hydroxypropan-2-yl]amino]-1,2-thiazole-4-carbonitrile
SMILESC[C@@H](CO)Nc1snc(Cl)c1C#N
InChIInChI=1S/C7H8ClN3OS/c1-4(3-12)10-7-5(2-9)6(8)11-13-7/h4,10,12H,3H2,1H3/t4-/m0/s1
InChIKeyUPCDGNIXDSLKRG-BYPYZUCNSA-N
XLogP1.46
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.68
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[(2S)-1-hydroxypropan-2-yl]amino]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[[(2S)-1-hydroxypropan-2-yl]amino]-1,2-thiazole-4-carbonitrile (CID 130687983) is 3-chloro-5-[[(2S)-1-hydroxypropan-2-yl]amino]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[[(2S)-1-hydroxypropan-2-yl]amino]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[[(2S)-1-hydroxypropan-2-yl]amino]-1,2-thiazole-4-carbonitrile is C[C@@H](CO)Nc1snc(Cl)c1C#N.
What is the InChIKey of 3-chloro-5-[[(2S)-1-hydroxypropan-2-yl]amino]-1,2-thiazole-4-carbonitrile?
The InChIKey is UPCDGNIXDSLKRG-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H8ClN3OS/c1-4(3-12)10-7-5(2-9)6(8)11-13-7/h4,10,12H,3H2,1H3/t4-/m0/s1.
What are the key properties of 3-chloro-5-[[(2S)-1-hydroxypropan-2-yl]amino]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[[(2S)-1-hydroxypropan-2-yl]amino]-1,2-thiazole-4-carbonitrile has a molecular weight of 217.68 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[(2S)-1-hydroxypropan-2-yl]amino]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 130687983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).