3-(1,3-dioxoisoindol-2-yl)propyl 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate

C20H16N2O4S2 — CID 33116781

IUPAC3-(1,3-dioxoisoindol-2-yl)propyl 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccsc2)sc1C(=O)OCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H16N2O4S2/c1-12-16(28-17(21-12)13-7-10-27-11-13)20(25)26-9-4-8-22-18(23)14-5-2-3-6-15(14)19(22)24/h2-3,5-7,10-11H,4,8-9H2,1H3
InChIKeySQKYRVIXMGICQT-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.02
Rot. Bonds6

About 3-(1,3-dioxoisoindol-2-yl)propyl 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate

3-(1,3-dioxoisoindol-2-yl)propyl 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate (PubChem CID 33116781) has the molecular formula C20H16N2O4S2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)propyl 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)propyl 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
PubChem CID33116781
Molecular FormulaC20H16N2O4S2
Molecular Weight412.49 g/mol
Exact Mass412.06
IUPAC Name3-(1,3-dioxoisoindol-2-yl)propyl 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccsc2)sc1C(=O)OCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H16N2O4S2/c1-12-16(28-17(21-12)13-7-10-27-11-13)20(25)26-9-4-8-22-18(23)14-5-2-3-6-15(14)19(22)24/h2-3,5-7,10-11H,4,8-9H2,1H3
InChIKeySQKYRVIXMGICQT-UHFFFAOYSA-N
XLogP4.02
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)ethyl 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
CID 46660295
2-(1,3-dioxoisoindol-2-yl)ethyl 4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carboxylate
CID 27937229
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
CID 33117147
[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
CID 55427714
3-(1,3-dioxoisoindol-2-yl)propyl 5-acetylthiophene-2-carboxylate
CID 32561901
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
CID 33116359
4-methyl-N-(3-phenoxypropyl)-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 55431404
[1-(2-methylanilino)-1-oxopropan-2-yl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
CID 46660296
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
CID 46660666
N-(2-methoxyethyl)-4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 17489055
2-methylpropyl 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 3349096
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
CID 46660459

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate (CID 33116781) is 3-(1,3-dioxoisoindol-2-yl)propyl 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)propyl 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)propyl 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate is Cc1nc(-c2ccsc2)sc1C(=O)OCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)propyl 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate?
The InChIKey is SQKYRVIXMGICQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4S2/c1-12-16(28-17(21-12)13-7-10-27-11-13)20(25)26-9-4-8-22-18(23)14-5-2-3-6-15(14)19(22)24/h2-3,5-7,10-11H,4,8-9H2,1H3.
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)propyl 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate?
3-(1,3-dioxoisoindol-2-yl)propyl 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)propyl 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 33116781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).