2-[3,5-dichloro-4-[methyl-(4-methyl-1,3-thiazol-2-yl)amino]phenyl]propanoic acid

C14H14Cl2N2O2S — CID 12785147

IUPAC2-[3,5-dichloro-4-[methyl-(4-methyl-1,3-thiazol-2-yl)amino]phenyl]propanoic acid
SMILESCc1csc(N(C)c2c(Cl)cc(C(C)C(=O)O)cc2Cl)n1
InChIInChI=1S/C14H14Cl2N2O2S/c1-7-6-21-14(17-7)18(3)12-10(15)4-9(5-11(12)16)8(2)13(19)20/h4-6,8H,1-3H3,(H,19,20)
InChIKeyOFPSRKJOZDHYPX-UHFFFAOYSA-N
MW345.25 g/mol
LogP4.71
Rot. Bonds4

About 2-[3,5-dichloro-4-[methyl-(4-methyl-1,3-thiazol-2-yl)amino]phenyl]propanoic acid

2-[3,5-dichloro-4-[methyl-(4-methyl-1,3-thiazol-2-yl)amino]phenyl]propanoic acid (PubChem CID 12785147) has the molecular formula C14H14Cl2N2O2S and a molecular weight of 345.25 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[methyl-(4-methyl-1,3-thiazol-2-yl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[methyl-(4-methyl-1,3-thiazol-2-yl)amino]phenyl]propanoic acid
PubChem CID12785147
Molecular FormulaC14H14Cl2N2O2S
Molecular Weight345.25 g/mol
Exact Mass344.02
IUPAC Name2-[3,5-dichloro-4-[methyl-(4-methyl-1,3-thiazol-2-yl)amino]phenyl]propanoic acid
SMILESCc1csc(N(C)c2c(Cl)cc(C(C)C(=O)O)cc2Cl)n1
InChIInChI=1S/C14H14Cl2N2O2S/c1-7-6-21-14(17-7)18(3)12-10(15)4-9(5-11(12)16)8(2)13(19)20/h4-6,8H,1-3H3,(H,19,20)
InChIKeyOFPSRKJOZDHYPX-UHFFFAOYSA-N
XLogP4.71
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.25
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[methyl-(4-methyl-1,3-thiazol-2-yl)amino]phenyl]propanoic acid?
The IUPAC name of 2-[3,5-dichloro-4-[methyl-(4-methyl-1,3-thiazol-2-yl)amino]phenyl]propanoic acid (CID 12785147) is 2-[3,5-dichloro-4-[methyl-(4-methyl-1,3-thiazol-2-yl)amino]phenyl]propanoic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-[methyl-(4-methyl-1,3-thiazol-2-yl)amino]phenyl]propanoic acid?
The canonical SMILES for 2-[3,5-dichloro-4-[methyl-(4-methyl-1,3-thiazol-2-yl)amino]phenyl]propanoic acid is Cc1csc(N(C)c2c(Cl)cc(C(C)C(=O)O)cc2Cl)n1.
What is the InChIKey of 2-[3,5-dichloro-4-[methyl-(4-methyl-1,3-thiazol-2-yl)amino]phenyl]propanoic acid?
The InChIKey is OFPSRKJOZDHYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O2S/c1-7-6-21-14(17-7)18(3)12-10(15)4-9(5-11(12)16)8(2)13(19)20/h4-6,8H,1-3H3,(H,19,20).
What are the key properties of 2-[3,5-dichloro-4-[methyl-(4-methyl-1,3-thiazol-2-yl)amino]phenyl]propanoic acid?
2-[3,5-dichloro-4-[methyl-(4-methyl-1,3-thiazol-2-yl)amino]phenyl]propanoic acid has a molecular weight of 345.25 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[methyl-(4-methyl-1,3-thiazol-2-yl)amino]phenyl]propanoic acid is sourced from PubChem (CID 12785147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).