(4S)-2-(2,6-dichlorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C10H7Cl2NO2S — CID 169178539

IUPAC(4S)-2-(2,6-dichlorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)[C@H]1CSC(c2c(Cl)cccc2Cl)=N1
InChIInChI=1S/C10H7Cl2NO2S/c11-5-2-1-3-6(12)8(5)9-13-7(4-16-9)10(14)15/h1-3,7H,4H2,(H,14,15)/t7-/m1/s1
InChIKeyLKTYBJMXBDSNKM-SSDOTTSWSA-N
MW276.14 g/mol
LogP2.94
Rot. Bonds2

About (4S)-2-(2,6-dichlorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

(4S)-2-(2,6-dichlorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 169178539) has the molecular formula C10H7Cl2NO2S and a molecular weight of 276.14 g/mol. Its IUPAC name is (4S)-2-(2,6-dichlorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-(2,6-dichlorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID169178539
Molecular FormulaC10H7Cl2NO2S
Molecular Weight276.14 g/mol
Exact Mass274.96
IUPAC Name(4S)-2-(2,6-dichlorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)[C@H]1CSC(c2c(Cl)cccc2Cl)=N1
InChIInChI=1S/C10H7Cl2NO2S/c11-5-2-1-3-6(12)8(5)9-13-7(4-16-9)10(14)15/h1-3,7H,4H2,(H,14,15)/t7-/m1/s1
InChIKeyLKTYBJMXBDSNKM-SSDOTTSWSA-N
XLogP2.94
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.14
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-(2,6-dichlorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The IUPAC name of (4S)-2-(2,6-dichlorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 169178539) is (4S)-2-(2,6-dichlorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for (4S)-2-(2,6-dichlorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for (4S)-2-(2,6-dichlorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid is O=C(O)[C@H]1CSC(c2c(Cl)cccc2Cl)=N1.
What is the InChIKey of (4S)-2-(2,6-dichlorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is LKTYBJMXBDSNKM-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H7Cl2NO2S/c11-5-2-1-3-6(12)8(5)9-13-7(4-16-9)10(14)15/h1-3,7H,4H2,(H,14,15)/t7-/m1/s1.
What are the key properties of (4S)-2-(2,6-dichlorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
(4S)-2-(2,6-dichlorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 276.14 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(2,6-dichlorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 169178539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).