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

C12H9ClFN3OS — CID 52513675

IUPAC3-chloro-5-[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1NC[C@@H](O)c1ccc(F)cc1
InChIInChI=1S/C12H9ClFN3OS/c13-11-9(5-15)12(19-17-11)16-6-10(18)7-1-3-8(14)4-2-7/h1-4,10,16,18H,6H2/t10-/m1/s1
InChIKeyIGMKYOAUGTVRBC-SNVBAGLBSA-N
MW297.74 g/mol
LogP2.95
Rot. Bonds4

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

3-chloro-5-[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]-1,2-thiazole-4-carbonitrile (PubChem CID 52513675) has the molecular formula C12H9ClFN3OS and a molecular weight of 297.74 g/mol. Its IUPAC name is 3-chloro-5-[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]-1,2-thiazole-4-carbonitrile
PubChem CID52513675
Molecular FormulaC12H9ClFN3OS
Molecular Weight297.74 g/mol
Exact Mass297.01
IUPAC Name3-chloro-5-[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1NC[C@@H](O)c1ccc(F)cc1
InChIInChI=1S/C12H9ClFN3OS/c13-11-9(5-15)12(19-17-11)16-6-10(18)7-1-3-8(14)4-2-7/h1-4,10,16,18H,6H2/t10-/m1/s1
InChIKeyIGMKYOAUGTVRBC-SNVBAGLBSA-N
XLogP2.95
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 52.95
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)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]-1,2-thiazole-4-carbonitrile (CID 52513675) is 3-chloro-5-[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]-1,2-thiazole-4-carbonitrile is N#Cc1c(Cl)nsc1NC[C@@H](O)c1ccc(F)cc1.
What is the InChIKey of 3-chloro-5-[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]-1,2-thiazole-4-carbonitrile?
The InChIKey is IGMKYOAUGTVRBC-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H9ClFN3OS/c13-11-9(5-15)12(19-17-11)16-6-10(18)7-1-3-8(14)4-2-7/h1-4,10,16,18H,6H2/t10-/m1/s1.
What are the key properties of 3-chloro-5-[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]-1,2-thiazole-4-carbonitrile has a molecular weight of 297.74 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 52513675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).