methyl 4-[2-[(2-bromo-5-fluorobenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate

C16H11BrFN3O3S — CID 38158110

IUPACmethyl 4-[2-[(2-bromo-5-fluorobenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2csc(NC(=O)c3cc(F)ccc3Br)n2)c[nH]1
InChIInChI=1S/C16H11BrFN3O3S/c1-24-15(23)12-4-8(6-19-12)13-7-25-16(20-13)21-14(22)10-5-9(18)2-3-11(10)17/h2-7,19H,1H3,(H,20,21,22)
InChIKeyFVNDOPKJHSDMHI-UHFFFAOYSA-N
MW424.25 g/mol
LogP4.08
Rot. Bonds4

About methyl 4-[2-[(2-bromo-5-fluorobenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate

methyl 4-[2-[(2-bromo-5-fluorobenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate (PubChem CID 38158110) has the molecular formula C16H11BrFN3O3S and a molecular weight of 424.25 g/mol. Its IUPAC name is methyl 4-[2-[(2-bromo-5-fluorobenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[(2-bromo-5-fluorobenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
PubChem CID38158110
Molecular FormulaC16H11BrFN3O3S
Molecular Weight424.25 g/mol
Exact Mass422.97
IUPAC Namemethyl 4-[2-[(2-bromo-5-fluorobenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2csc(NC(=O)c3cc(F)ccc3Br)n2)c[nH]1
InChIInChI=1S/C16H11BrFN3O3S/c1-24-15(23)12-4-8(6-19-12)13-7-25-16(20-13)21-14(22)10-5-9(18)2-3-11(10)17/h2-7,19H,1H3,(H,20,21,22)
InChIKeyFVNDOPKJHSDMHI-UHFFFAOYSA-N
XLogP4.08
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.25
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2-[(2-bromo-5-fluorobenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(2-bromo-5-fluorobenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[(2-bromo-5-fluorobenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate (CID 38158110) is methyl 4-[2-[(2-bromo-5-fluorobenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[(2-bromo-5-fluorobenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[(2-bromo-5-fluorobenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(-c2csc(NC(=O)c3cc(F)ccc3Br)n2)c[nH]1.
What is the InChIKey of methyl 4-[2-[(2-bromo-5-fluorobenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The InChIKey is FVNDOPKJHSDMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrFN3O3S/c1-24-15(23)12-4-8(6-19-12)13-7-25-16(20-13)21-14(22)10-5-9(18)2-3-11(10)17/h2-7,19H,1H3,(H,20,21,22).
What are the key properties of methyl 4-[2-[(2-bromo-5-fluorobenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
methyl 4-[2-[(2-bromo-5-fluorobenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate has a molecular weight of 424.25 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(2-bromo-5-fluorobenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 38158110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).