4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzoic acid

C14H16N2O2S — CID 63836593

IUPAC4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzoic acid
SMILESCc1ncsc1CN(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H16N2O2S/c1-10-13(19-9-15-10)8-16(2)7-11-3-5-12(6-4-11)14(17)18/h3-6,9H,7-8H2,1-2H3,(H,17,18)
InChIKeyVLWJUHXLVUXMMN-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.78
Rot. Bonds5

About 4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzoic acid

4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzoic acid (PubChem CID 63836593) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzoic acid
PubChem CID63836593
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzoic acid
SMILESCc1ncsc1CN(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H16N2O2S/c1-10-13(19-9-15-10)8-16(2)7-11-3-5-12(6-4-11)14(17)18/h3-6,9H,7-8H2,1-2H3,(H,17,18)
InChIKeyVLWJUHXLVUXMMN-UHFFFAOYSA-N
XLogP2.78
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzoic acid (CID 63836593) is 4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzoic acid is Cc1ncsc1CN(C)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzoic acid?
The InChIKey is VLWJUHXLVUXMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-10-13(19-9-15-10)8-16(2)7-11-3-5-12(6-4-11)14(17)18/h3-6,9H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzoic acid?
4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzoic acid has a molecular weight of 276.36 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzoic acid is sourced from PubChem (CID 63836593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).