4-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenol;oxalic acid

C18H16N2O5S — CID 2958459

IUPAC4-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenol;oxalic acid
SMILESCc1cccc(Nc2nc(-c3ccc(O)cc3)cs2)c1.O=C(O)C(=O)O
InChIInChI=1S/C16H14N2OS.C2H2O4/c1-11-3-2-4-13(9-11)17-16-18-15(10-20-16)12-5-7-14(19)8-6-12;3-1(4)2(5)6/h2-10,19H,1H3,(H,17,18);(H,3,4)(H,5,6)
InChIKeyAOTNYONHMPZRJR-UHFFFAOYSA-N
MW372.40 g/mol
LogP3.72
Rot. Bonds3

About 4-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenol;oxalic acid

4-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenol;oxalic acid (PubChem CID 2958459) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is 4-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenol;oxalic acid.

Molecular Properties

Compound Name4-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenol;oxalic acid
PubChem CID2958459
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Name4-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenol;oxalic acid
SMILESCc1cccc(Nc2nc(-c3ccc(O)cc3)cs2)c1.O=C(O)C(=O)O
InChIInChI=1S/C16H14N2OS.C2H2O4/c1-11-3-2-4-13(9-11)17-16-18-15(10-20-16)12-5-7-14(19)8-6-12;3-1(4)2(5)6/h2-10,19H,1H3,(H,17,18);(H,3,4)(H,5,6)
InChIKeyAOTNYONHMPZRJR-UHFFFAOYSA-N
XLogP3.72
TPSA119.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenol;oxalic acid?
The IUPAC name of 4-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenol;oxalic acid (CID 2958459) is 4-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenol;oxalic acid.
What is the SMILES notation for 4-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenol;oxalic acid?
The canonical SMILES for 4-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenol;oxalic acid is Cc1cccc(Nc2nc(-c3ccc(O)cc3)cs2)c1.O=C(O)C(=O)O.
What is the InChIKey of 4-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenol;oxalic acid?
The InChIKey is AOTNYONHMPZRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS.C2H2O4/c1-11-3-2-4-13(9-11)17-16-18-15(10-20-16)12-5-7-14(19)8-6-12;3-1(4)2(5)6/h2-10,19H,1H3,(H,17,18);(H,3,4)(H,5,6).
What are the key properties of 4-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenol;oxalic acid?
4-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenol;oxalic acid has a molecular weight of 372.40 g/mol, XLogP of 3.72, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenol;oxalic acid is sourced from PubChem (CID 2958459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).