[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate

C23H25N3O6S — CID 51556226

IUPAC[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate
SMILESCc1cc(-n2c(C)cc(C(=O)OCC(=O)N(c3ccccc3)[C@H]3CCS(=O)(=O)C3)c2C)no1
InChIInChI=1S/C23H25N3O6S/c1-15-11-20(17(3)25(15)21-12-16(2)32-24-21)23(28)31-13-22(27)26(18-7-5-4-6-8-18)19-9-10-33(29,30)14-19/h4-8,11-12,19H,9-10,13-14H2,1-3H3/t19-/m0/s1
InChIKeyCWNNWUSLJDSXAO-IBGZPJMESA-N
MW471.54 g/mol
LogP2.77
Rot. Bonds6

About [2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate

[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate (PubChem CID 51556226) has the molecular formula C23H25N3O6S and a molecular weight of 471.54 g/mol. Its IUPAC name is [2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate
PubChem CID51556226
Molecular FormulaC23H25N3O6S
Molecular Weight471.54 g/mol
Exact Mass471.15
IUPAC Name[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate
SMILESCc1cc(-n2c(C)cc(C(=O)OCC(=O)N(c3ccccc3)[C@H]3CCS(=O)(=O)C3)c2C)no1
InChIInChI=1S/C23H25N3O6S/c1-15-11-20(17(3)25(15)21-12-16(2)32-24-21)23(28)31-13-22(27)26(18-7-5-4-6-8-18)19-9-10-33(29,30)14-19/h4-8,11-12,19H,9-10,13-14H2,1-3H3/t19-/m0/s1
InChIKeyCWNNWUSLJDSXAO-IBGZPJMESA-N
XLogP2.77
TPSA111.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate with MolForge

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Related Compounds

[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate
CID 47009457
[2-[[(3R)-1,1-dioxothiolan-3-yl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 51565389
[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867468
[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284486
[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-methoxyacetate
CID 8015354
[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] cyclopropanecarboxylate
CID 7863244
[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate
CID 7972737
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518984
[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8549841
[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 51564690
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-methylbenzoate
CID 2563222
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2997768

Frequently Asked Questions

What is the IUPAC name of [2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate?
The IUPAC name of [2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate (CID 51556226) is [2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate.
What is the SMILES notation for [2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate?
The canonical SMILES for [2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate is Cc1cc(-n2c(C)cc(C(=O)OCC(=O)N(c3ccccc3)[C@H]3CCS(=O)(=O)C3)c2C)no1.
What is the InChIKey of [2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate?
The InChIKey is CWNNWUSLJDSXAO-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25N3O6S/c1-15-11-20(17(3)25(15)21-12-16(2)32-24-21)23(28)31-13-22(27)26(18-7-5-4-6-8-18)19-9-10-33(29,30)14-19/h4-8,11-12,19H,9-10,13-14H2,1-3H3/t19-/m0/s1.
What are the key properties of [2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate?
[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate has a molecular weight of 471.54 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate is sourced from PubChem (CID 51556226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).