2-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]-propylamino]acetic acid

C16H18N2O3S — CID 86779617

IUPAC2-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)c1cccc(-c2nc(C)cs2)c1
InChIInChI=1S/C16H18N2O3S/c1-3-7-18(9-14(19)20)16(21)13-6-4-5-12(8-13)15-17-11(2)10-22-15/h4-6,8,10H,3,7,9H2,1-2H3,(H,19,20)
InChIKeyWTCLFDZBFLMWKT-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.06
Rot. Bonds6

About 2-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]-propylamino]acetic acid

2-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]-propylamino]acetic acid (PubChem CID 86779617) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]-propylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]-propylamino]acetic acid
PubChem CID86779617
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name2-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)c1cccc(-c2nc(C)cs2)c1
InChIInChI=1S/C16H18N2O3S/c1-3-7-18(9-14(19)20)16(21)13-6-4-5-12(8-13)15-17-11(2)10-22-15/h4-6,8,10H,3,7,9H2,1-2H3,(H,19,20)
InChIKeyWTCLFDZBFLMWKT-UHFFFAOYSA-N
XLogP3.06
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]-propylamino]acetic acid?
The IUPAC name of 2-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]-propylamino]acetic acid (CID 86779617) is 2-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]-propylamino]acetic acid.
What is the SMILES notation for 2-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]-propylamino]acetic acid?
The canonical SMILES for 2-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)c1cccc(-c2nc(C)cs2)c1.
What is the InChIKey of 2-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]-propylamino]acetic acid?
The InChIKey is WTCLFDZBFLMWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-3-7-18(9-14(19)20)16(21)13-6-4-5-12(8-13)15-17-11(2)10-22-15/h4-6,8,10H,3,7,9H2,1-2H3,(H,19,20).
What are the key properties of 2-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]-propylamino]acetic acid?
2-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]-propylamino]acetic acid has a molecular weight of 318.40 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]-propylamino]acetic acid is sourced from PubChem (CID 86779617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).