methyl 4-[[1-[(2-bromo-1,3-thiazol-4-yl)methyl]-4-methylpyrrole-2-carbonyl]amino]benzoate

C18H16BrN3O3S — CID 142463480

IUPACmethyl 4-[[1-[(2-bromo-1,3-thiazol-4-yl)methyl]-4-methylpyrrole-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(C)cn2Cc2csc(Br)n2)cc1
InChIInChI=1S/C18H16BrN3O3S/c1-11-7-15(22(8-11)9-14-10-26-18(19)21-14)16(23)20-13-5-3-12(4-6-13)17(24)25-2/h3-8,10H,9H2,1-2H3,(H,20,23)
InChIKeyOOPNYYOACYILEG-UHFFFAOYSA-N
MW434.32 g/mol
LogP4.10
Rot. Bonds5

About methyl 4-[[1-[(2-bromo-1,3-thiazol-4-yl)methyl]-4-methylpyrrole-2-carbonyl]amino]benzoate

methyl 4-[[1-[(2-bromo-1,3-thiazol-4-yl)methyl]-4-methylpyrrole-2-carbonyl]amino]benzoate (PubChem CID 142463480) has the molecular formula C18H16BrN3O3S and a molecular weight of 434.32 g/mol. Its IUPAC name is methyl 4-[[1-[(2-bromo-1,3-thiazol-4-yl)methyl]-4-methylpyrrole-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-[(2-bromo-1,3-thiazol-4-yl)methyl]-4-methylpyrrole-2-carbonyl]amino]benzoate
PubChem CID142463480
Molecular FormulaC18H16BrN3O3S
Molecular Weight434.32 g/mol
Exact Mass433.01
IUPAC Namemethyl 4-[[1-[(2-bromo-1,3-thiazol-4-yl)methyl]-4-methylpyrrole-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(C)cn2Cc2csc(Br)n2)cc1
InChIInChI=1S/C18H16BrN3O3S/c1-11-7-15(22(8-11)9-14-10-26-18(19)21-14)16(23)20-13-5-3-12(4-6-13)17(24)25-2/h3-8,10H,9H2,1-2H3,(H,20,23)
InChIKeyOOPNYYOACYILEG-UHFFFAOYSA-N
XLogP4.10
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[(2-bromo-1,3-thiazol-4-yl)methyl]-4-methylpyrrole-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[1-[(2-bromo-1,3-thiazol-4-yl)methyl]-4-methylpyrrole-2-carbonyl]amino]benzoate (CID 142463480) is methyl 4-[[1-[(2-bromo-1,3-thiazol-4-yl)methyl]-4-methylpyrrole-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[1-[(2-bromo-1,3-thiazol-4-yl)methyl]-4-methylpyrrole-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[1-[(2-bromo-1,3-thiazol-4-yl)methyl]-4-methylpyrrole-2-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2cc(C)cn2Cc2csc(Br)n2)cc1.
What is the InChIKey of methyl 4-[[1-[(2-bromo-1,3-thiazol-4-yl)methyl]-4-methylpyrrole-2-carbonyl]amino]benzoate?
The InChIKey is OOPNYYOACYILEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O3S/c1-11-7-15(22(8-11)9-14-10-26-18(19)21-14)16(23)20-13-5-3-12(4-6-13)17(24)25-2/h3-8,10H,9H2,1-2H3,(H,20,23).
What are the key properties of methyl 4-[[1-[(2-bromo-1,3-thiazol-4-yl)methyl]-4-methylpyrrole-2-carbonyl]amino]benzoate?
methyl 4-[[1-[(2-bromo-1,3-thiazol-4-yl)methyl]-4-methylpyrrole-2-carbonyl]amino]benzoate has a molecular weight of 434.32 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[(2-bromo-1,3-thiazol-4-yl)methyl]-4-methylpyrrole-2-carbonyl]amino]benzoate is sourced from PubChem (CID 142463480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).