2-[2-[2-(1,3-dihydroisoindole-2-carbonylamino)ethyl]-1,3-thiazol-4-yl]acetic acid

C16H17N3O3S — CID 166279122

IUPAC2-[2-[2-(1,3-dihydroisoindole-2-carbonylamino)ethyl]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(CCNC(=O)N2Cc3ccccc3C2)n1
InChIInChI=1S/C16H17N3O3S/c20-15(21)7-13-10-23-14(18-13)5-6-17-16(22)19-8-11-3-1-2-4-12(11)9-19/h1-4,10H,5-9H2,(H,17,22)(H,20,21)
InChIKeyQUJMYVDXKLCQBJ-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.04
Rot. Bonds5

About 2-[2-[2-(1,3-dihydroisoindole-2-carbonylamino)ethyl]-1,3-thiazol-4-yl]acetic acid

2-[2-[2-(1,3-dihydroisoindole-2-carbonylamino)ethyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 166279122) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 2-[2-[2-(1,3-dihydroisoindole-2-carbonylamino)ethyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(1,3-dihydroisoindole-2-carbonylamino)ethyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID166279122
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name2-[2-[2-(1,3-dihydroisoindole-2-carbonylamino)ethyl]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(CCNC(=O)N2Cc3ccccc3C2)n1
InChIInChI=1S/C16H17N3O3S/c20-15(21)7-13-10-23-14(18-13)5-6-17-16(22)19-8-11-3-1-2-4-12(11)9-19/h1-4,10H,5-9H2,(H,17,22)(H,20,21)
InChIKeyQUJMYVDXKLCQBJ-UHFFFAOYSA-N
XLogP2.04
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid
CID 94761073
2-[2-(2-anilinoethyl)-1,3-thiazol-4-yl]acetic acid
CID 94274570
2-[2-[2-(ethylamino)ethyl]-1,3-thiazol-4-yl]acetic acid
CID 94256908
2-[2-[2-(propan-2-ylamino)ethyl]-1,3-thiazol-4-yl]acetic acid
CID 94260388
2-[2-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-1,3-thiazol-4-yl]acetic acid
CID 82032254
2-[2-(2-pyridin-2-ylethyl)-1,3-thiazol-4-yl]acetic acid
CID 82131126
N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946906
7-(1,3-dihydroisoindole-2-carbonylamino)heptanoic acid
CID 62230506
2-[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid
CID 9148295
2-[2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 106315688
2-[2-(2-thiophen-2-ylethyl)-1,3-thiazol-4-yl]acetic acid
CID 82088222
N-[2-(4-benzyl-1,3-thiazol-2-yl)ethyl]acetamide
CID 75520278

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(1,3-dihydroisoindole-2-carbonylamino)ethyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[2-(1,3-dihydroisoindole-2-carbonylamino)ethyl]-1,3-thiazol-4-yl]acetic acid (CID 166279122) is 2-[2-[2-(1,3-dihydroisoindole-2-carbonylamino)ethyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-(1,3-dihydroisoindole-2-carbonylamino)ethyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[2-(1,3-dihydroisoindole-2-carbonylamino)ethyl]-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1csc(CCNC(=O)N2Cc3ccccc3C2)n1.
What is the InChIKey of 2-[2-[2-(1,3-dihydroisoindole-2-carbonylamino)ethyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is QUJMYVDXKLCQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c20-15(21)7-13-10-23-14(18-13)5-6-17-16(22)19-8-11-3-1-2-4-12(11)9-19/h1-4,10H,5-9H2,(H,17,22)(H,20,21).
What are the key properties of 2-[2-[2-(1,3-dihydroisoindole-2-carbonylamino)ethyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[2-(1,3-dihydroisoindole-2-carbonylamino)ethyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 331.40 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(1,3-dihydroisoindole-2-carbonylamino)ethyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 166279122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).