5-(2,3-dichlorophenyl)-2-propyl-1,3-thiazole-4-carboxylic acid

C13H11Cl2NO2S — CID 106510825

IUPAC5-(2,3-dichlorophenyl)-2-propyl-1,3-thiazole-4-carboxylic acid
SMILESCCCc1nc(C(=O)O)c(-c2cccc(Cl)c2Cl)s1
InChIInChI=1S/C13H11Cl2NO2S/c1-2-4-9-16-11(13(17)18)12(19-9)7-5-3-6-8(14)10(7)15/h3,5-6H,2,4H2,1H3,(H,17,18)
InChIKeyMSNBXWLOXJANHB-UHFFFAOYSA-N
MW316.21 g/mol
LogP4.77
Rot. Bonds4

About 5-(2,3-dichlorophenyl)-2-propyl-1,3-thiazole-4-carboxylic acid

5-(2,3-dichlorophenyl)-2-propyl-1,3-thiazole-4-carboxylic acid (PubChem CID 106510825) has the molecular formula C13H11Cl2NO2S and a molecular weight of 316.21 g/mol. Its IUPAC name is 5-(2,3-dichlorophenyl)-2-propyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2,3-dichlorophenyl)-2-propyl-1,3-thiazole-4-carboxylic acid
PubChem CID106510825
Molecular FormulaC13H11Cl2NO2S
Molecular Weight316.21 g/mol
Exact Mass314.99
IUPAC Name5-(2,3-dichlorophenyl)-2-propyl-1,3-thiazole-4-carboxylic acid
SMILESCCCc1nc(C(=O)O)c(-c2cccc(Cl)c2Cl)s1
InChIInChI=1S/C13H11Cl2NO2S/c1-2-4-9-16-11(13(17)18)12(19-9)7-5-3-6-8(14)10(7)15/h3,5-6H,2,4H2,1H3,(H,17,18)
InChIKeyMSNBXWLOXJANHB-UHFFFAOYSA-N
XLogP4.77
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dichlorophenyl)-2-propyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-(2,3-dichlorophenyl)-2-propyl-1,3-thiazole-4-carboxylic acid (CID 106510825) is 5-(2,3-dichlorophenyl)-2-propyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(2,3-dichlorophenyl)-2-propyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(2,3-dichlorophenyl)-2-propyl-1,3-thiazole-4-carboxylic acid is CCCc1nc(C(=O)O)c(-c2cccc(Cl)c2Cl)s1.
What is the InChIKey of 5-(2,3-dichlorophenyl)-2-propyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is MSNBXWLOXJANHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO2S/c1-2-4-9-16-11(13(17)18)12(19-9)7-5-3-6-8(14)10(7)15/h3,5-6H,2,4H2,1H3,(H,17,18).
What are the key properties of 5-(2,3-dichlorophenyl)-2-propyl-1,3-thiazole-4-carboxylic acid?
5-(2,3-dichlorophenyl)-2-propyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 316.21 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dichlorophenyl)-2-propyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106510825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).