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

C12H8Cl2FN3OS — CID 133430865

IUPAC3-chloro-5-[[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1NCC(O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C12H8Cl2FN3OS/c13-8-2-1-6(3-9(8)15)10(19)5-17-12-7(4-16)11(14)18-20-12/h1-3,10,17,19H,5H2
InChIKeyIPOUFMIHPJAVQD-UHFFFAOYSA-N
MW332.19 g/mol
LogP3.61
Rot. Bonds4

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

3-chloro-5-[[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]-1,2-thiazole-4-carbonitrile (PubChem CID 133430865) has the molecular formula C12H8Cl2FN3OS and a molecular weight of 332.19 g/mol. Its IUPAC name is 3-chloro-5-[[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]-1,2-thiazole-4-carbonitrile
PubChem CID133430865
Molecular FormulaC12H8Cl2FN3OS
Molecular Weight332.19 g/mol
Exact Mass330.97
IUPAC Name3-chloro-5-[[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1NCC(O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C12H8Cl2FN3OS/c13-8-2-1-6(3-9(8)15)10(19)5-17-12-7(4-16)11(14)18-20-12/h1-3,10,17,19H,5H2
InChIKeyIPOUFMIHPJAVQD-UHFFFAOYSA-N
XLogP3.61
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]-1,2-thiazole-4-carbonitrile (CID 133430865) is 3-chloro-5-[[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]-1,2-thiazole-4-carbonitrile is N#Cc1c(Cl)nsc1NCC(O)c1ccc(Cl)c(F)c1.
What is the InChIKey of 3-chloro-5-[[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]-1,2-thiazole-4-carbonitrile?
The InChIKey is IPOUFMIHPJAVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2FN3OS/c13-8-2-1-6(3-9(8)15)10(19)5-17-12-7(4-16)11(14)18-20-12/h1-3,10,17,19H,5H2.
What are the key properties of 3-chloro-5-[[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]-1,2-thiazole-4-carbonitrile has a molecular weight of 332.19 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 133430865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).