2-chloro-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide

C17H11ClFN3O4S — CID 55722787

IUPAC2-chloro-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide
SMILESCOc1ccc(F)cc1-c1csc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C17H11ClFN3O4S/c1-26-15-5-2-9(19)6-12(15)14-8-27-17(20-14)21-16(23)11-4-3-10(22(24)25)7-13(11)18/h2-8H,1H3,(H,20,21,23)
InChIKeyMKWVBIOOYSEXBY-UHFFFAOYSA-N
MW407.81 g/mol
LogP4.77
Rot. Bonds5

About 2-chloro-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide

2-chloro-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide (PubChem CID 55722787) has the molecular formula C17H11ClFN3O4S and a molecular weight of 407.81 g/mol. Its IUPAC name is 2-chloro-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide
PubChem CID55722787
Molecular FormulaC17H11ClFN3O4S
Molecular Weight407.81 g/mol
Exact Mass407.01
IUPAC Name2-chloro-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide
SMILESCOc1ccc(F)cc1-c1csc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C17H11ClFN3O4S/c1-26-15-5-2-9(19)6-12(15)14-8-27-17(20-14)21-16(23)11-4-3-10(22(24)25)7-13(11)18/h2-8H,1H3,(H,20,21,23)
InChIKeyMKWVBIOOYSEXBY-UHFFFAOYSA-N
XLogP4.77
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.81
LogP ≤ 54.77
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-chloro-4-fluoro-N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 26723626
2-chloro-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 39015982
N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-4-nitrobenzamide
CID 60619782
N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-5-fluoro-2-methoxybenzamide
CID 31116741
2-chloro-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4,5-difluorobenzamide
CID 2114849
2-chloro-4-nitro-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 4826312
N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide
CID 16963254
2-chloro-4-nitro-N-[4-(4-propylphenyl)-1,3-thiazol-2-yl]benzamide
CID 3910759
2-methoxy-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-5-nitrobenzamide
CID 112795463
N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 55722692
3-bromo-5-fluoro-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 55722696
2,4-dichloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 55382203

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide (CID 55722787) is 2-chloro-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide is COc1ccc(F)cc1-c1csc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)n1.
What is the InChIKey of 2-chloro-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide?
The InChIKey is MKWVBIOOYSEXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFN3O4S/c1-26-15-5-2-9(19)6-12(15)14-8-27-17(20-14)21-16(23)11-4-3-10(22(24)25)7-13(11)18/h2-8H,1H3,(H,20,21,23).
What are the key properties of 2-chloro-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide?
2-chloro-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide has a molecular weight of 407.81 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 55722787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).