2-(4-chloro-2,6-dimethylphenoxy)-N-(3-methylphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide

C26H22ClN3O4S — CID 4965712

IUPAC2-(4-chloro-2,6-dimethylphenoxy)-N-(3-methylphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide
SMILESCc1cccc(N(C(=O)COc2c(C)cc(Cl)cc2C)c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c1
InChIInChI=1S/C26H22ClN3O4S/c1-16-5-4-6-22(11-16)29(24(31)14-34-25-17(2)12-20(27)13-18(25)3)26-28-23(15-35-26)19-7-9-21(10-8-19)30(32)33/h4-13,15H,14H2,1-3H3
InChIKeyUICWJRAARLAYIO-UHFFFAOYSA-N
MW508.00 g/mol
LogP7.04
Rot. Bonds7

About 2-(4-chloro-2,6-dimethylphenoxy)-N-(3-methylphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide

2-(4-chloro-2,6-dimethylphenoxy)-N-(3-methylphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 4965712) has the molecular formula C26H22ClN3O4S and a molecular weight of 508.00 g/mol. Its IUPAC name is 2-(4-chloro-2,6-dimethylphenoxy)-N-(3-methylphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-2,6-dimethylphenoxy)-N-(3-methylphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID4965712
Molecular FormulaC26H22ClN3O4S
Molecular Weight508.00 g/mol
Exact Mass507.10
IUPAC Name2-(4-chloro-2,6-dimethylphenoxy)-N-(3-methylphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide
SMILESCc1cccc(N(C(=O)COc2c(C)cc(Cl)cc2C)c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c1
InChIInChI=1S/C26H22ClN3O4S/c1-16-5-4-6-22(11-16)29(24(31)14-34-25-17(2)12-20(27)13-18(25)3)26-28-23(15-35-26)19-7-9-21(10-8-19)30(32)33/h4-13,15H,14H2,1-3H3
InChIKeyUICWJRAARLAYIO-UHFFFAOYSA-N
XLogP7.04
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.00
LogP ≤ 57.04
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2,6-dimethylphenoxy)-N-(3-methylphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-(4-chloro-2,6-dimethylphenoxy)-N-(3-methylphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide (CID 4965712) is 2-(4-chloro-2,6-dimethylphenoxy)-N-(3-methylphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(4-chloro-2,6-dimethylphenoxy)-N-(3-methylphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(4-chloro-2,6-dimethylphenoxy)-N-(3-methylphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide is Cc1cccc(N(C(=O)COc2c(C)cc(Cl)cc2C)c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c1.
What is the InChIKey of 2-(4-chloro-2,6-dimethylphenoxy)-N-(3-methylphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is UICWJRAARLAYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O4S/c1-16-5-4-6-22(11-16)29(24(31)14-34-25-17(2)12-20(27)13-18(25)3)26-28-23(15-35-26)19-7-9-21(10-8-19)30(32)33/h4-13,15H,14H2,1-3H3.
What are the key properties of 2-(4-chloro-2,6-dimethylphenoxy)-N-(3-methylphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide?
2-(4-chloro-2,6-dimethylphenoxy)-N-(3-methylphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 508.00 g/mol, XLogP of 7.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2,6-dimethylphenoxy)-N-(3-methylphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 4965712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).