[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate

C17H19N3O6S — CID 46605396

IUPAC[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2csc(NC(C)=O)n2)c1C
InChIInChI=1S/C17H19N3O6S/c1-7-12(16(24)25-5)8(2)18-13(7)14(22)9(3)26-15(23)11-6-27-17(20-11)19-10(4)21/h6,9,18H,1-5H3,(H,19,20,21)
InChIKeyUTCFGBNYRMNXSK-UHFFFAOYSA-N
MW393.42 g/mol
LogP2.26
Rot. Bonds6

About [1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate

[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate (PubChem CID 46605396) has the molecular formula C17H19N3O6S and a molecular weight of 393.42 g/mol. Its IUPAC name is [1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate
PubChem CID46605396
Molecular FormulaC17H19N3O6S
Molecular Weight393.42 g/mol
Exact Mass393.10
IUPAC Name[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2csc(NC(C)=O)n2)c1C
InChIInChI=1S/C17H19N3O6S/c1-7-12(16(24)25-5)8(2)18-13(7)14(22)9(3)26-15(23)11-6-27-17(20-11)19-10(4)21/h6,9,18H,1-5H3,(H,19,20,21)
InChIKeyUTCFGBNYRMNXSK-UHFFFAOYSA-N
XLogP2.26
TPSA127.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-O-[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506521
methyl 5-[(2S)-2-(4-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7862020
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 46640867
methyl 5-[(2R)-2-(3,5-dimethylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8536159
methyl 5-[(2S)-2-(3,5-dimethoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8528651
methyl 5-[2-(4-ethylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16525171
methyl 5-[(2S)-2-(4-tert-butylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7891890
methyl 5-[(2S)-2-(2-fluorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7864246
[(2S)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1H-indole-2-carboxylate
CID 7466148
methyl 5-[(2R)-2-(3-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7986107
methyl 2,4-dimethyl-5-[(2R)-2-[4-(trifluoromethyl)benzoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 7838464
methyl 5-[(2S)-2-(2,3-dichlorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2557040

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate?
The IUPAC name of [1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate (CID 46605396) is [1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate?
The canonical SMILES for [1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2csc(NC(C)=O)n2)c1C.
What is the InChIKey of [1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate?
The InChIKey is UTCFGBNYRMNXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6S/c1-7-12(16(24)25-5)8(2)18-13(7)14(22)9(3)26-15(23)11-6-27-17(20-11)19-10(4)21/h6,9,18H,1-5H3,(H,19,20,21).
What are the key properties of [1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate?
[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate has a molecular weight of 393.42 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 46605396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).