2-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid

C16H16N2O2S — CID 166287839

IUPAC2-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1CN(Cc1scnc1C1CC1)C2
InChIInChI=1S/C16H16N2O2S/c19-16(20)12-3-1-2-11-6-18(7-13(11)12)8-14-15(10-4-5-10)17-9-21-14/h1-3,9-10H,4-8H2,(H,19,20)
InChIKeyZLRLPBIIEWWLCY-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.23
Rot. Bonds4

About 2-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid

2-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid (PubChem CID 166287839) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid
PubChem CID166287839
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name2-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1CN(Cc1scnc1C1CC1)C2
InChIInChI=1S/C16H16N2O2S/c19-16(20)12-3-1-2-11-6-18(7-13(11)12)8-14-15(10-4-5-10)17-9-21-14/h1-3,9-10H,4-8H2,(H,19,20)
InChIKeyZLRLPBIIEWWLCY-UHFFFAOYSA-N
XLogP3.23
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid
CID 167799175
2-(2-aminoethyl)-1,3-dihydroisoindole-4-carboxylic acid
CID 164660426
(3S,4R)-1-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120846852
1-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-5,5-difluoropiperidine-3-carboxylic acid
CID 166267914
[1-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 120834719
2-[(4-methyl-1,2-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 166291482
2-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid
CID 166287821
4-cyclopropyl-5-[(3,5-dimethylpiperazin-1-yl)methyl]-1,3-thiazole
CID 120840116
2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]acetic acid
CID 82068988
2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559625
[1-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]-piperazin-1-ylmethanone;hydrochloride
CID 120836180
4-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazole-5-carboxylic acid
CID 94970953

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid?
The IUPAC name of 2-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid (CID 166287839) is 2-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid.
What is the SMILES notation for 2-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid?
The canonical SMILES for 2-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid is O=C(O)c1cccc2c1CN(Cc1scnc1C1CC1)C2.
What is the InChIKey of 2-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid?
The InChIKey is ZLRLPBIIEWWLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c19-16(20)12-3-1-2-11-6-18(7-13(11)12)8-14-15(10-4-5-10)17-9-21-14/h1-3,9-10H,4-8H2,(H,19,20).
What are the key properties of 2-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid?
2-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid has a molecular weight of 300.38 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid is sourced from PubChem (CID 166287839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).