ethyl 2-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]benzoate

C17H20N2O4S — CID 17420157

IUPACethyl 2-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C1CSC2(C)CCC(=O)N12
InChIInChI=1S/C17H20N2O4S/c1-3-23-16(22)11-6-4-5-7-12(11)18-15(21)13-10-24-17(2)9-8-14(20)19(13)17/h4-7,13H,3,8-10H2,1-2H3,(H,18,21)
InChIKeyUXXBQLPLMBZRTF-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.26
Rot. Bonds4

About ethyl 2-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]benzoate

ethyl 2-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]benzoate (PubChem CID 17420157) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is ethyl 2-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]benzoate
PubChem CID17420157
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Nameethyl 2-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C1CSC2(C)CCC(=O)N12
InChIInChI=1S/C17H20N2O4S/c1-3-23-16(22)11-6-4-5-7-12(11)18-15(21)13-10-24-17(2)9-8-14(20)19(13)17/h4-7,13H,3,8-10H2,1-2H3,(H,18,21)
InChIKeyUXXBQLPLMBZRTF-UHFFFAOYSA-N
XLogP2.26
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]benzoate?
The IUPAC name of ethyl 2-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]benzoate (CID 17420157) is ethyl 2-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 2-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 2-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]benzoate is CCOC(=O)c1ccccc1NC(=O)C1CSC2(C)CCC(=O)N12.
What is the InChIKey of ethyl 2-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]benzoate?
The InChIKey is UXXBQLPLMBZRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-3-23-16(22)11-6-4-5-7-12(11)18-15(21)13-10-24-17(2)9-8-14(20)19(13)17/h4-7,13H,3,8-10H2,1-2H3,(H,18,21).
What are the key properties of ethyl 2-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]benzoate?
ethyl 2-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]benzoate has a molecular weight of 348.42 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]benzoate is sourced from PubChem (CID 17420157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).