4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-methylbenzoic acid

C14H16N2O2S — CID 54883669

IUPAC4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-methylbenzoic acid
SMILESCCc1ncc(CNc2ccc(C(=O)O)cc2C)s1
InChIInChI=1S/C14H16N2O2S/c1-3-13-16-8-11(19-13)7-15-12-5-4-10(14(17)18)6-9(12)2/h4-6,8,15H,3,7H2,1-2H3,(H,17,18)
InChIKeyVHCDSDQGQBXOQA-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.32
Rot. Bonds5

About 4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-methylbenzoic acid

4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-methylbenzoic acid (PubChem CID 54883669) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-methylbenzoic acid
PubChem CID54883669
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-methylbenzoic acid
SMILESCCc1ncc(CNc2ccc(C(=O)O)cc2C)s1
InChIInChI=1S/C14H16N2O2S/c1-3-13-16-8-11(19-13)7-15-12-5-4-10(14(17)18)6-9(12)2/h4-6,8,15H,3,7H2,1-2H3,(H,17,18)
InChIKeyVHCDSDQGQBXOQA-UHFFFAOYSA-N
XLogP3.32
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-methylbenzoic acid?
The IUPAC name of 4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-methylbenzoic acid (CID 54883669) is 4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-methylbenzoic acid is CCc1ncc(CNc2ccc(C(=O)O)cc2C)s1.
What is the InChIKey of 4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-methylbenzoic acid?
The InChIKey is VHCDSDQGQBXOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-3-13-16-8-11(19-13)7-15-12-5-4-10(14(17)18)6-9(12)2/h4-6,8,15H,3,7H2,1-2H3,(H,17,18).
What are the key properties of 4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-methylbenzoic acid?
4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-methylbenzoic acid has a molecular weight of 276.36 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-methylbenzoic acid is sourced from PubChem (CID 54883669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).