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

C12H8ClF2N3OS — CID 94190309

IUPAC3-chloro-5-[[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1NC[C@@H](O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H8ClF2N3OS/c13-11-7(4-16)12(20-18-11)17-5-10(19)6-1-2-8(14)9(15)3-6/h1-3,10,17,19H,5H2/t10-/m1/s1
InChIKeyKMXKIXREKOWZDF-SNVBAGLBSA-N
MW315.73 g/mol
LogP3.09
Rot. Bonds4

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

3-chloro-5-[[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-1,2-thiazole-4-carbonitrile (PubChem CID 94190309) has the molecular formula C12H8ClF2N3OS and a molecular weight of 315.73 g/mol. Its IUPAC name is 3-chloro-5-[[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-1,2-thiazole-4-carbonitrile
PubChem CID94190309
Molecular FormulaC12H8ClF2N3OS
Molecular Weight315.73 g/mol
Exact Mass315.00
IUPAC Name3-chloro-5-[[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1NC[C@@H](O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H8ClF2N3OS/c13-11-7(4-16)12(20-18-11)17-5-10(19)6-1-2-8(14)9(15)3-6/h1-3,10,17,19H,5H2/t10-/m1/s1
InChIKeyKMXKIXREKOWZDF-SNVBAGLBSA-N
XLogP3.09
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.73
LogP ≤ 53.09
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-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-1,2-thiazole-4-carbonitrile (CID 94190309) is 3-chloro-5-[[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-1,2-thiazole-4-carbonitrile is N#Cc1c(Cl)nsc1NC[C@@H](O)c1ccc(F)c(F)c1.
What is the InChIKey of 3-chloro-5-[[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-1,2-thiazole-4-carbonitrile?
The InChIKey is KMXKIXREKOWZDF-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H8ClF2N3OS/c13-11-7(4-16)12(20-18-11)17-5-10(19)6-1-2-8(14)9(15)3-6/h1-3,10,17,19H,5H2/t10-/m1/s1.
What are the key properties of 3-chloro-5-[[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-1,2-thiazole-4-carbonitrile has a molecular weight of 315.73 g/mol, XLogP of 3.09, 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-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 94190309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).