2-[2-(4-methoxyanilino)-4-phenyl-1,3-thiazol-5-yl]acetic acid

C18H16N2O3S — CID 4100224

IUPAC2-[2-(4-methoxyanilino)-4-phenyl-1,3-thiazol-5-yl]acetic acid
SMILESCOc1ccc(Nc2nc(-c3ccccc3)c(CC(=O)O)s2)cc1
InChIInChI=1S/C18H16N2O3S/c1-23-14-9-7-13(8-10-14)19-18-20-17(12-5-3-2-4-6-12)15(24-18)11-16(21)22/h2-10H,11H2,1H3,(H,19,20)(H,21,22)
InChIKeyIRMIRJNDEISCCL-UHFFFAOYSA-N
MW340.40 g/mol
LogP4.19
Rot. Bonds6

About 2-[2-(4-methoxyanilino)-4-phenyl-1,3-thiazol-5-yl]acetic acid

2-[2-(4-methoxyanilino)-4-phenyl-1,3-thiazol-5-yl]acetic acid (PubChem CID 4100224) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 2-[2-(4-methoxyanilino)-4-phenyl-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-methoxyanilino)-4-phenyl-1,3-thiazol-5-yl]acetic acid
PubChem CID4100224
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name2-[2-(4-methoxyanilino)-4-phenyl-1,3-thiazol-5-yl]acetic acid
SMILESCOc1ccc(Nc2nc(-c3ccccc3)c(CC(=O)O)s2)cc1
InChIInChI=1S/C18H16N2O3S/c1-23-14-9-7-13(8-10-14)19-18-20-17(12-5-3-2-4-6-12)15(24-18)11-16(21)22/h2-10H,11H2,1H3,(H,19,20)(H,21,22)
InChIKeyIRMIRJNDEISCCL-UHFFFAOYSA-N
XLogP4.19
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyanilino)-4-phenyl-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-(4-methoxyanilino)-4-phenyl-1,3-thiazol-5-yl]acetic acid (CID 4100224) is 2-[2-(4-methoxyanilino)-4-phenyl-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-methoxyanilino)-4-phenyl-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(4-methoxyanilino)-4-phenyl-1,3-thiazol-5-yl]acetic acid is COc1ccc(Nc2nc(-c3ccccc3)c(CC(=O)O)s2)cc1.
What is the InChIKey of 2-[2-(4-methoxyanilino)-4-phenyl-1,3-thiazol-5-yl]acetic acid?
The InChIKey is IRMIRJNDEISCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-23-14-9-7-13(8-10-14)19-18-20-17(12-5-3-2-4-6-12)15(24-18)11-16(21)22/h2-10H,11H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-[2-(4-methoxyanilino)-4-phenyl-1,3-thiazol-5-yl]acetic acid?
2-[2-(4-methoxyanilino)-4-phenyl-1,3-thiazol-5-yl]acetic acid has a molecular weight of 340.40 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyanilino)-4-phenyl-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 4100224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).