N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(2-methyl-3-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide

C21H20ClN3O4S — CID 60518290

IUPACN-(2-chloro-4,6-dimethylphenyl)-N-[4-[(2-methyl-3-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)N(c1nc(COc2cccc([N+](=O)[O-])c2C)cs1)c1c(C)cc(C)cc1Cl
InChIInChI=1S/C21H20ClN3O4S/c1-12-8-13(2)20(17(22)9-12)24(15(4)26)21-23-16(11-30-21)10-29-19-7-5-6-18(14(19)3)25(27)28/h5-9,11H,10H2,1-4H3
InChIKeyYKCANNNBUOKVCD-UHFFFAOYSA-N
MW445.93 g/mol
LogP5.89
Rot. Bonds6

About N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(2-methyl-3-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide

N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(2-methyl-3-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 60518290) has the molecular formula C21H20ClN3O4S and a molecular weight of 445.93 g/mol. Its IUPAC name is N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(2-methyl-3-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-4,6-dimethylphenyl)-N-[4-[(2-methyl-3-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID60518290
Molecular FormulaC21H20ClN3O4S
Molecular Weight445.93 g/mol
Exact Mass445.09
IUPAC NameN-(2-chloro-4,6-dimethylphenyl)-N-[4-[(2-methyl-3-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)N(c1nc(COc2cccc([N+](=O)[O-])c2C)cs1)c1c(C)cc(C)cc1Cl
InChIInChI=1S/C21H20ClN3O4S/c1-12-8-13(2)20(17(22)9-12)24(15(4)26)21-23-16(11-30-21)10-29-19-7-5-6-18(14(19)3)25(27)28/h5-9,11H,10H2,1-4H3
InChIKeyYKCANNNBUOKVCD-UHFFFAOYSA-N
XLogP5.89
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.93
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate
CID 55316387
[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate
CID 55313658
N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide
CID 38930709
N-(3,4-dimethylphenyl)-N-[4-[(4-methyl-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide
CID 8563300
[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(methylamino)benzoate
CID 16596147
[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate
CID 33353092
[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-chloro-5-methylsulfanylbenzoate
CID 42016446
N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
CID 38930712
[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2,3-dimethylbenzoate
CID 7968228
N-(3,4-dimethylphenyl)-N-[4-[(3-methyl-4-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide
CID 41451155
[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate
CID 55999329
N-(2,4-dimethylphenyl)-N-[4-[(2-methoxy-5-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide
CID 38897729

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(2-methyl-3-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(2-methyl-3-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide (CID 60518290) is N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(2-methyl-3-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(2-methyl-3-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(2-methyl-3-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)N(c1nc(COc2cccc([N+](=O)[O-])c2C)cs1)c1c(C)cc(C)cc1Cl.
What is the InChIKey of N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(2-methyl-3-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is YKCANNNBUOKVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4S/c1-12-8-13(2)20(17(22)9-12)24(15(4)26)21-23-16(11-30-21)10-29-19-7-5-6-18(14(19)3)25(27)28/h5-9,11H,10H2,1-4H3.
What are the key properties of N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(2-methyl-3-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide?
N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(2-methyl-3-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 445.93 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(2-methyl-3-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 60518290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).