[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2-nitrobenzoate

C20H16ClN3O5S — CID 30043959

IUPAC[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2-nitrobenzoate
SMILESCc1ccc(NC(=O)Cc2nc(COC(=O)c3cc(Cl)ccc3[N+](=O)[O-])cs2)cc1
InChIInChI=1S/C20H16ClN3O5S/c1-12-2-5-14(6-3-12)22-18(25)9-19-23-15(11-30-19)10-29-20(26)16-8-13(21)4-7-17(16)24(27)28/h2-8,11H,9-10H2,1H3,(H,22,25)
InChIKeyZJOZOVZQKBOEGK-UHFFFAOYSA-N
MW445.88 g/mol
LogP4.55
Rot. Bonds7

About [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2-nitrobenzoate

[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2-nitrobenzoate (PubChem CID 30043959) has the molecular formula C20H16ClN3O5S and a molecular weight of 445.88 g/mol. Its IUPAC name is [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2-nitrobenzoate
PubChem CID30043959
Molecular FormulaC20H16ClN3O5S
Molecular Weight445.88 g/mol
Exact Mass445.05
IUPAC Name[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2-nitrobenzoate
SMILESCc1ccc(NC(=O)Cc2nc(COC(=O)c3cc(Cl)ccc3[N+](=O)[O-])cs2)cc1
InChIInChI=1S/C20H16ClN3O5S/c1-12-2-5-14(6-3-12)22-18(25)9-19-23-15(11-30-19)10-29-20(26)16-8-13(21)4-7-17(16)24(27)28/h2-8,11H,9-10H2,1H3,(H,22,25)
InChIKeyZJOZOVZQKBOEGK-UHFFFAOYSA-N
XLogP4.55
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.88
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 35484177
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,5-dimethylthiophene-3-carboxylate
CID 8878465
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-fluoro-4-methoxybenzoate
CID 8509354
[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2-methoxybenzoate
CID 2650639
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate
CID 7837960
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methylfuran-2-carboxylate
CID 18100184
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl furan-2-carboxylate
CID 2662246
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
CID 33103251
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-but-2-enoate
CID 7981169
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-chlorophenyl)acetamide
CID 43244296
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734573
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(cyclopropanecarbonylamino)benzoate
CID 42984799

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2-nitrobenzoate?
The IUPAC name of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2-nitrobenzoate (CID 30043959) is [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2-nitrobenzoate.
What is the SMILES notation for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2-nitrobenzoate?
The canonical SMILES for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2-nitrobenzoate is Cc1ccc(NC(=O)Cc2nc(COC(=O)c3cc(Cl)ccc3[N+](=O)[O-])cs2)cc1.
What is the InChIKey of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2-nitrobenzoate?
The InChIKey is ZJOZOVZQKBOEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O5S/c1-12-2-5-14(6-3-12)22-18(25)9-19-23-15(11-30-19)10-29-20(26)16-8-13(21)4-7-17(16)24(27)28/h2-8,11H,9-10H2,1H3,(H,22,25).
What are the key properties of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2-nitrobenzoate?
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2-nitrobenzoate has a molecular weight of 445.88 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 30043959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).