3-(2-chlorophenoxy)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]propanamide

C21H16ClN3O4S — CID 108802406

IUPAC3-(2-chlorophenoxy)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]propanamide
SMILESO=C(CCOc1ccccc1Cl)Nc1ncc(CN2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C21H16ClN3O4S/c22-16-7-3-4-8-17(16)29-10-9-18(26)24-21-23-11-13(30-21)12-25-19(27)14-5-1-2-6-15(14)20(25)28/h1-8,11H,9-10,12H2,(H,23,24,26)
InChIKeyHAVTTXHBGQBNDO-UHFFFAOYSA-N
MW441.90 g/mol
LogP4.00
Rot. Bonds7

About 3-(2-chlorophenoxy)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]propanamide

3-(2-chlorophenoxy)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]propanamide (PubChem CID 108802406) has the molecular formula C21H16ClN3O4S and a molecular weight of 441.90 g/mol. Its IUPAC name is 3-(2-chlorophenoxy)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-(2-chlorophenoxy)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]propanamide
PubChem CID108802406
Molecular FormulaC21H16ClN3O4S
Molecular Weight441.90 g/mol
Exact Mass441.06
IUPAC Name3-(2-chlorophenoxy)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]propanamide
SMILESO=C(CCOc1ccccc1Cl)Nc1ncc(CN2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C21H16ClN3O4S/c22-16-7-3-4-8-17(16)29-10-9-18(26)24-21-23-11-13(30-21)12-25-19(27)14-5-1-2-6-15(14)20(25)28/h1-8,11H,9-10,12H2,(H,23,24,26)
InChIKeyHAVTTXHBGQBNDO-UHFFFAOYSA-N
XLogP4.00
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.90
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 108806618
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-methoxyphenoxy)propanamide
CID 17034532
N-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenoxy)propanamide
CID 108802384
3-(2-chlorophenoxy)-N-(4-methylphenyl)propanamide
CID 39087955
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-[3-[3-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 4756089
N-(4-bromophenyl)-3-(2-chlorophenoxy)propanamide
CID 108789381
2-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3764789
3-(2-methoxyphenoxy)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 17034536
3-(2,3-dichlorophenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 51117559
N'-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-N-(4-fluorophenyl)butanediamide
CID 108756241
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 17034757
N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
CID 33293901

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenoxy)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 3-(2-chlorophenoxy)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]propanamide (CID 108802406) is 3-(2-chlorophenoxy)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 3-(2-chlorophenoxy)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 3-(2-chlorophenoxy)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]propanamide is O=C(CCOc1ccccc1Cl)Nc1ncc(CN2C(=O)c3ccccc3C2=O)s1.
What is the InChIKey of 3-(2-chlorophenoxy)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]propanamide?
The InChIKey is HAVTTXHBGQBNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O4S/c22-16-7-3-4-8-17(16)29-10-9-18(26)24-21-23-11-13(30-21)12-25-19(27)14-5-1-2-6-15(14)20(25)28/h1-8,11H,9-10,12H2,(H,23,24,26).
What are the key properties of 3-(2-chlorophenoxy)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]propanamide?
3-(2-chlorophenoxy)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]propanamide has a molecular weight of 441.90 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenoxy)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 108802406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).