3-[2-(3-methylanilino)-4-pyridin-4-yl-1,3-thiazol-5-yl]propanoic acid

C18H17N3O2S — CID 44818114

IUPAC3-[2-(3-methylanilino)-4-pyridin-4-yl-1,3-thiazol-5-yl]propanoic acid
SMILESCc1cccc(Nc2nc(-c3ccncc3)c(CCC(=O)O)s2)c1
InChIInChI=1S/C18H17N3O2S/c1-12-3-2-4-14(11-12)20-18-21-17(13-7-9-19-10-8-13)15(24-18)5-6-16(22)23/h2-4,7-11H,5-6H2,1H3,(H,20,21)(H,22,23)
InChIKeyBBKWFRXVQDDIRA-UHFFFAOYSA-N
MW339.42 g/mol
LogP4.27
Rot. Bonds6

About 3-[2-(3-methylanilino)-4-pyridin-4-yl-1,3-thiazol-5-yl]propanoic acid

3-[2-(3-methylanilino)-4-pyridin-4-yl-1,3-thiazol-5-yl]propanoic acid (PubChem CID 44818114) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 3-[2-(3-methylanilino)-4-pyridin-4-yl-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(3-methylanilino)-4-pyridin-4-yl-1,3-thiazol-5-yl]propanoic acid
PubChem CID44818114
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name3-[2-(3-methylanilino)-4-pyridin-4-yl-1,3-thiazol-5-yl]propanoic acid
SMILESCc1cccc(Nc2nc(-c3ccncc3)c(CCC(=O)O)s2)c1
InChIInChI=1S/C18H17N3O2S/c1-12-3-2-4-14(11-12)20-18-21-17(13-7-9-19-10-8-13)15(24-18)5-6-16(22)23/h2-4,7-11H,5-6H2,1H3,(H,20,21)(H,22,23)
InChIKeyBBKWFRXVQDDIRA-UHFFFAOYSA-N
XLogP4.27
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylanilino)-4-pyridin-4-yl-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-(3-methylanilino)-4-pyridin-4-yl-1,3-thiazol-5-yl]propanoic acid (CID 44818114) is 3-[2-(3-methylanilino)-4-pyridin-4-yl-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-(3-methylanilino)-4-pyridin-4-yl-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-(3-methylanilino)-4-pyridin-4-yl-1,3-thiazol-5-yl]propanoic acid is Cc1cccc(Nc2nc(-c3ccncc3)c(CCC(=O)O)s2)c1.
What is the InChIKey of 3-[2-(3-methylanilino)-4-pyridin-4-yl-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is BBKWFRXVQDDIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-12-3-2-4-14(11-12)20-18-21-17(13-7-9-19-10-8-13)15(24-18)5-6-16(22)23/h2-4,7-11H,5-6H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 3-[2-(3-methylanilino)-4-pyridin-4-yl-1,3-thiazol-5-yl]propanoic acid?
3-[2-(3-methylanilino)-4-pyridin-4-yl-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 339.42 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylanilino)-4-pyridin-4-yl-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 44818114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).