2-[2-(3,5-dichlorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]propanoic acid

C14H14Cl2N2O2S — CID 21439940

IUPAC2-[2-(3,5-dichlorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]propanoic acid
SMILESCc1c(C(C)C(=O)O)s/c(=N/c2cc(Cl)cc(Cl)c2)n1C
InChIInChI=1S/C14H14Cl2N2O2S/c1-7(13(19)20)12-8(2)18(3)14(21-12)17-11-5-9(15)4-10(16)6-11/h4-7H,1-3H3,(H,19,20)/b17-14+
InChIKeyXMIRJZAREAWJII-SAPNQHFASA-N
MW345.25 g/mol
LogP4.12
Rot. Bonds3

About 2-[2-(3,5-dichlorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]propanoic acid

2-[2-(3,5-dichlorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]propanoic acid (PubChem CID 21439940) has the molecular formula C14H14Cl2N2O2S and a molecular weight of 345.25 g/mol. Its IUPAC name is 2-[2-(3,5-dichlorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-(3,5-dichlorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]propanoic acid
PubChem CID21439940
Molecular FormulaC14H14Cl2N2O2S
Molecular Weight345.25 g/mol
Exact Mass344.02
IUPAC Name2-[2-(3,5-dichlorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]propanoic acid
SMILESCc1c(C(C)C(=O)O)s/c(=N/c2cc(Cl)cc(Cl)c2)n1C
InChIInChI=1S/C14H14Cl2N2O2S/c1-7(13(19)20)12-8(2)18(3)14(21-12)17-11-5-9(15)4-10(16)6-11/h4-7H,1-3H3,(H,19,20)/b17-14+
InChIKeyXMIRJZAREAWJII-SAPNQHFASA-N
XLogP4.12
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.25
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dichlorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 2-[2-(3,5-dichlorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]propanoic acid (CID 21439940) is 2-[2-(3,5-dichlorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 2-[2-(3,5-dichlorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 2-[2-(3,5-dichlorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]propanoic acid is Cc1c(C(C)C(=O)O)s/c(=N/c2cc(Cl)cc(Cl)c2)n1C.
What is the InChIKey of 2-[2-(3,5-dichlorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is XMIRJZAREAWJII-SAPNQHFASA-N. The full InChI is InChI=1S/C14H14Cl2N2O2S/c1-7(13(19)20)12-8(2)18(3)14(21-12)17-11-5-9(15)4-10(16)6-11/h4-7H,1-3H3,(H,19,20)/b17-14+.
What are the key properties of 2-[2-(3,5-dichlorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]propanoic acid?
2-[2-(3,5-dichlorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 345.25 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dichlorophenyl)imino-3,4-dimethyl-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 21439940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).