2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide

C19H16ClN3O4S — CID 19178509

IUPAC2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
SMILESCc1cc(OCC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc(C)c1Cl
InChIInChI=1S/C19H16ClN3O4S/c1-11-6-15(7-12(2)18(11)20)27-9-17(24)22-19-21-16(10-28-19)13-4-3-5-14(8-13)23(25)26/h3-8,10H,9H2,1-2H3,(H,21,22,24)
InChIKeyXAAMTAXWNFHFIY-UHFFFAOYSA-N
MW417.87 g/mol
LogP5.01
Rot. Bonds6

About 2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide

2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 19178509) has the molecular formula C19H16ClN3O4S and a molecular weight of 417.87 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID19178509
Molecular FormulaC19H16ClN3O4S
Molecular Weight417.87 g/mol
Exact Mass417.06
IUPAC Name2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
SMILESCc1cc(OCC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc(C)c1Cl
InChIInChI=1S/C19H16ClN3O4S/c1-11-6-15(7-12(2)18(11)20)27-9-17(24)22-19-21-16(10-28-19)13-4-3-5-14(8-13)23(25)26/h3-8,10H,9H2,1-2H3,(H,21,22,24)
InChIKeyXAAMTAXWNFHFIY-UHFFFAOYSA-N
XLogP5.01
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.87
LogP ≤ 55.01
H-Bond Donors ≤ 51
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-[4-(4-methylphenyl)phenoxy]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 19180746
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-(2,3,5-trimethylphenoxy)acetamide
CID 19178918
2-(3-bromophenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 19178734
2-(3,4-dimethylphenoxy)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 19176250
4-(4-chlorophenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 19184062
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2-methyl-4-nitrophenoxy)acetamide
CID 1406701
2-(4-methoxy-3-methylphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 16848061
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]nonanamide
CID 4874226
2-(4-methylphenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 7254516
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 19196570
2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 60594278
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-(2-methyl-4-nitrophenoxy)acetamide
CID 1406670

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide (CID 19178509) is 2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide is Cc1cc(OCC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc(C)c1Cl.
What is the InChIKey of 2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is XAAMTAXWNFHFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O4S/c1-11-6-15(7-12(2)18(11)20)27-9-17(24)22-19-21-16(10-28-19)13-4-3-5-14(8-13)23(25)26/h3-8,10H,9H2,1-2H3,(H,21,22,24).
What are the key properties of 2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide?
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 417.87 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 19178509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).