[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(cyclopropanecarbonylamino)benzoate

C22H19ClN2O4S — CID 16601206

IUPAC[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(cyclopropanecarbonylamino)benzoate
SMILESO=C(OCc1csc(COc2ccc(Cl)cc2)n1)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C22H19ClN2O4S/c23-16-5-9-19(10-6-16)28-12-20-24-18(13-30-20)11-29-22(27)15-3-7-17(8-4-15)25-21(26)14-1-2-14/h3-10,13-14H,1-2,11-12H2,(H,25,26)
InChIKeyFMMXOIFRMAQBLI-UHFFFAOYSA-N
MW442.92 g/mol
LogP5.08
Rot. Bonds8

About [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(cyclopropanecarbonylamino)benzoate

[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(cyclopropanecarbonylamino)benzoate (PubChem CID 16601206) has the molecular formula C22H19ClN2O4S and a molecular weight of 442.92 g/mol. Its IUPAC name is [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(cyclopropanecarbonylamino)benzoate.

Molecular Properties

Compound Name[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(cyclopropanecarbonylamino)benzoate
PubChem CID16601206
Molecular FormulaC22H19ClN2O4S
Molecular Weight442.92 g/mol
Exact Mass442.08
IUPAC Name[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(cyclopropanecarbonylamino)benzoate
SMILESO=C(OCc1csc(COc2ccc(Cl)cc2)n1)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C22H19ClN2O4S/c23-16-5-9-19(10-6-16)28-12-20-24-18(13-30-20)11-29-22(27)15-3-7-17(8-4-15)25-21(26)14-1-2-14/h3-10,13-14H,1-2,11-12H2,(H,25,26)
InChIKeyFMMXOIFRMAQBLI-UHFFFAOYSA-N
XLogP5.08
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.92
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(cyclopropanecarbonylamino)benzoate with MolForge

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

Launch Full Analysis

Related Compounds

(2-ethyl-1,3-thiazol-4-yl)methyl 4-(cyclopropanecarbonylamino)benzoate
CID 31601334
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(cyclopropanecarbonylamino)benzoate
CID 42984799
ethyl 4-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate
CID 27285649
[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-amino-3-nitrobenzoate
CID 16797411
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 46622737
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 24524635
[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 16595708
N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-cyclopropylpropanamide
CID 46008391
N-(2-amino-1-cyclopropylethyl)-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 119617460
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-(4-propylphenyl)acetamide
CID 18231102
4-[[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylamino]methyl]benzoic acid
CID 99796604
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanamine
CID 28918170

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(cyclopropanecarbonylamino)benzoate?
The IUPAC name of [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(cyclopropanecarbonylamino)benzoate (CID 16601206) is [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(cyclopropanecarbonylamino)benzoate.
What is the SMILES notation for [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(cyclopropanecarbonylamino)benzoate?
The canonical SMILES for [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(cyclopropanecarbonylamino)benzoate is O=C(OCc1csc(COc2ccc(Cl)cc2)n1)c1ccc(NC(=O)C2CC2)cc1.
What is the InChIKey of [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(cyclopropanecarbonylamino)benzoate?
The InChIKey is FMMXOIFRMAQBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O4S/c23-16-5-9-19(10-6-16)28-12-20-24-18(13-30-20)11-29-22(27)15-3-7-17(8-4-15)25-21(26)14-1-2-14/h3-10,13-14H,1-2,11-12H2,(H,25,26).
What are the key properties of [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(cyclopropanecarbonylamino)benzoate?
[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(cyclopropanecarbonylamino)benzoate has a molecular weight of 442.92 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(cyclopropanecarbonylamino)benzoate is sourced from PubChem (CID 16601206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).