2-(3-methyl-4-propan-2-ylphenoxy)ethyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate

C23H25NO4S — CID 18208421

IUPAC2-(3-methyl-4-propan-2-ylphenoxy)ethyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
SMILESCc1cc(OCCOC(=O)C23CCC(=O)N2c2ccccc2S3)ccc1C(C)C
InChIInChI=1S/C23H25NO4S/c1-15(2)18-9-8-17(14-16(18)3)27-12-13-28-22(26)23-11-10-21(25)24(23)19-6-4-5-7-20(19)29-23/h4-9,14-15H,10-13H2,1-3H3
InChIKeyLWORYZDZBMJMGG-UHFFFAOYSA-N
MW411.52 g/mol
LogP4.67
Rot. Bonds6

About 2-(3-methyl-4-propan-2-ylphenoxy)ethyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate

2-(3-methyl-4-propan-2-ylphenoxy)ethyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (PubChem CID 18208421) has the molecular formula C23H25NO4S and a molecular weight of 411.52 g/mol. Its IUPAC name is 2-(3-methyl-4-propan-2-ylphenoxy)ethyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.

Molecular Properties

Compound Name2-(3-methyl-4-propan-2-ylphenoxy)ethyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
PubChem CID18208421
Molecular FormulaC23H25NO4S
Molecular Weight411.52 g/mol
Exact Mass411.15
IUPAC Name2-(3-methyl-4-propan-2-ylphenoxy)ethyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
SMILESCc1cc(OCCOC(=O)C23CCC(=O)N2c2ccccc2S3)ccc1C(C)C
InChIInChI=1S/C23H25NO4S/c1-15(2)18-9-8-17(14-16(18)3)27-12-13-28-22(26)23-11-10-21(25)24(23)19-6-4-5-7-20(19)29-23/h4-9,14-15H,10-13H2,1-3H3
InChIKeyLWORYZDZBMJMGG-UHFFFAOYSA-N
XLogP4.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-propan-2-ylphenoxy)ethyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The IUPAC name of 2-(3-methyl-4-propan-2-ylphenoxy)ethyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (CID 18208421) is 2-(3-methyl-4-propan-2-ylphenoxy)ethyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.
What is the SMILES notation for 2-(3-methyl-4-propan-2-ylphenoxy)ethyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The canonical SMILES for 2-(3-methyl-4-propan-2-ylphenoxy)ethyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is Cc1cc(OCCOC(=O)C23CCC(=O)N2c2ccccc2S3)ccc1C(C)C.
What is the InChIKey of 2-(3-methyl-4-propan-2-ylphenoxy)ethyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The InChIKey is LWORYZDZBMJMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4S/c1-15(2)18-9-8-17(14-16(18)3)27-12-13-28-22(26)23-11-10-21(25)24(23)19-6-4-5-7-20(19)29-23/h4-9,14-15H,10-13H2,1-3H3.
What are the key properties of 2-(3-methyl-4-propan-2-ylphenoxy)ethyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
2-(3-methyl-4-propan-2-ylphenoxy)ethyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate has a molecular weight of 411.52 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-propan-2-ylphenoxy)ethyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is sourced from PubChem (CID 18208421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).