methyl 4-[2-[3-[(2-chloroacetyl)amino]-4-fluorophenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate

C17H13ClFN3O3S — CID 89305004

IUPACmethyl 4-[2-[3-[(2-chloroacetyl)amino]-4-fluorophenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2csc(-c3ccc(F)c(NC(=O)CCl)c3)n2)c[nH]1
InChIInChI=1S/C17H13ClFN3O3S/c1-25-17(24)13-5-10(7-20-13)14-8-26-16(22-14)9-2-3-11(19)12(4-9)21-15(23)6-18/h2-5,7-8,20H,6H2,1H3,(H,21,23)
InChIKeyIKMXQXCZGUSUBV-UHFFFAOYSA-N
MW393.83 g/mol
LogP3.91
Rot. Bonds5

About methyl 4-[2-[3-[(2-chloroacetyl)amino]-4-fluorophenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate

methyl 4-[2-[3-[(2-chloroacetyl)amino]-4-fluorophenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate (PubChem CID 89305004) has the molecular formula C17H13ClFN3O3S and a molecular weight of 393.83 g/mol. Its IUPAC name is methyl 4-[2-[3-[(2-chloroacetyl)amino]-4-fluorophenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[3-[(2-chloroacetyl)amino]-4-fluorophenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
PubChem CID89305004
Molecular FormulaC17H13ClFN3O3S
Molecular Weight393.83 g/mol
Exact Mass393.04
IUPAC Namemethyl 4-[2-[3-[(2-chloroacetyl)amino]-4-fluorophenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2csc(-c3ccc(F)c(NC(=O)CCl)c3)n2)c[nH]1
InChIInChI=1S/C17H13ClFN3O3S/c1-25-17(24)13-5-10(7-20-13)14-8-26-16(22-14)9-2-3-11(19)12(4-9)21-15(23)6-18/h2-5,7-8,20H,6H2,1H3,(H,21,23)
InChIKeyIKMXQXCZGUSUBV-UHFFFAOYSA-N
XLogP3.91
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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

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Related Compounds

Methyl 4-(2-amino-4-thiazolyl)-1H-pyrrole-2-carboxylate
CID 16227950
methyl 4-[[(3S)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]-1H-pyrrole-2-carboxylate
CID 97158495
methyl 4-[2-(4-fluoro-3-nitrophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 71137218
4-[2-[4-fluoro-3-[(2-morpholin-4-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
CID 71137219
methyl 4-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 89304154
methyl 4-[2-(2,4,6-trifluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 89304155
methyl 4-[2-(3-amino-4-fluorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 89305003
methyl 4-[2-[4-fluoro-3-[(2-morpholin-4-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 117824962
propan-2-yl 4-[2-(2,4,6-trifluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 123166751
[2-(4-Fluorophenyl)-1,3-thiazol-4-yl]methyl 1-methylpyrrole-2-carboxylate
CID 7554490
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 1H-pyrrole-2-carboxylate
CID 8548947
[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 1H-pyrrole-2-carboxylate
CID 8549976

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3-[(2-chloroacetyl)amino]-4-fluorophenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[3-[(2-chloroacetyl)amino]-4-fluorophenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate (CID 89305004) is methyl 4-[2-[3-[(2-chloroacetyl)amino]-4-fluorophenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[3-[(2-chloroacetyl)amino]-4-fluorophenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[3-[(2-chloroacetyl)amino]-4-fluorophenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(-c2csc(-c3ccc(F)c(NC(=O)CCl)c3)n2)c[nH]1.
What is the InChIKey of methyl 4-[2-[3-[(2-chloroacetyl)amino]-4-fluorophenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The InChIKey is IKMXQXCZGUSUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3O3S/c1-25-17(24)13-5-10(7-20-13)14-8-26-16(22-14)9-2-3-11(19)12(4-9)21-15(23)6-18/h2-5,7-8,20H,6H2,1H3,(H,21,23).
What are the key properties of methyl 4-[2-[3-[(2-chloroacetyl)amino]-4-fluorophenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
methyl 4-[2-[3-[(2-chloroacetyl)amino]-4-fluorophenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate has a molecular weight of 393.83 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3-[(2-chloroacetyl)amino]-4-fluorophenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 89305004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).