ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]amino]-1,3-benzothiazole-6-carboxylate

C24H23N3O5S — CID 108739169

IUPACethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)C(C(C)CC)N3C(=O)c4ccccc4C3=O)sc2c1
InChIInChI=1S/C24H23N3O5S/c1-4-13(3)19(27-21(29)15-8-6-7-9-16(15)22(27)30)20(28)26-24-25-17-11-10-14(12-18(17)33-24)23(31)32-5-2/h6-13,19H,4-5H2,1-3H3,(H,25,26,28)
InChIKeyDDKULPJTLGHVOX-UHFFFAOYSA-N
MW465.53 g/mol
LogP4.12
Rot. Bonds7

About ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]amino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 108739169) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]amino]-1,3-benzothiazole-6-carboxylate
PubChem CID108739169
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC Nameethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)C(C(C)CC)N3C(=O)c4ccccc4C3=O)sc2c1
InChIInChI=1S/C24H23N3O5S/c1-4-13(3)19(27-21(29)15-8-6-7-9-16(15)22(27)30)20(28)26-24-25-17-11-10-14(12-18(17)33-24)23(31)32-5-2/h6-13,19H,4-5H2,1-3H3,(H,25,26,28)
InChIKeyDDKULPJTLGHVOX-UHFFFAOYSA-N
XLogP4.12
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]amino]-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pentanamide
CID 19174341
ethyl 2-(2-ethylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108739160
ethyl 2-[[(2S)-2-bromobutanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 28662348
ethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 29246675
ethyl 2-(2-methylpropoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 108739191
N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 4139190
ethyl 2-(phenoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 87933804
ethyl 2-(2-bromohexanoylamino)-1,3-benzothiazole-6-carboxylate
CID 17244792
ethyl 2-(phenylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
CID 108782597
ethyl 2-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]-1,3-benzothiazole-6-carboxylate
CID 136685910
2-(1,3-dioxoisoindol-2-yl)-N-[6-(dipropylsulfamoyl)-1,3-benzothiazol-2-yl]-3-methylbutanamide
CID 4291516
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 8750662

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]amino]-1,3-benzothiazole-6-carboxylate (CID 108739169) is ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]amino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)C(C(C)CC)N3C(=O)c4ccccc4C3=O)sc2c1.
What is the InChIKey of ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is DDKULPJTLGHVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S/c1-4-13(3)19(27-21(29)15-8-6-7-9-16(15)22(27)30)20(28)26-24-25-17-11-10-14(12-18(17)33-24)23(31)32-5-2/h6-13,19H,4-5H2,1-3H3,(H,25,26,28).
What are the key properties of ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]amino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 465.53 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 108739169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).