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

C20H18FN3O7S — CID 55414517

IUPACN-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCOc1ccc(-c2csc(NC(=O)c3cc(OC)c(OC)c(OC)c3[N+](=O)[O-])n2)cc1F
InChIInChI=1S/C20H18FN3O7S/c1-28-14-6-5-10(7-12(14)21)13-9-32-20(22-13)23-19(25)11-8-15(29-2)17(30-3)18(31-4)16(11)24(26)27/h5-9H,1-4H3,(H,22,23,25)
InChIKeyMWNOBZBZBZRCCS-UHFFFAOYSA-N
MW463.44 g/mol
LogP4.14
Rot. Bonds8

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

N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide (PubChem CID 55414517) has the molecular formula C20H18FN3O7S and a molecular weight of 463.44 g/mol. Its IUPAC name is N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide
PubChem CID55414517
Molecular FormulaC20H18FN3O7S
Molecular Weight463.44 g/mol
Exact Mass463.08
IUPAC NameN-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCOc1ccc(-c2csc(NC(=O)c3cc(OC)c(OC)c(OC)c3[N+](=O)[O-])n2)cc1F
InChIInChI=1S/C20H18FN3O7S/c1-28-14-6-5-10(7-12(14)21)13-9-32-20(22-13)23-19(25)11-8-15(29-2)17(30-3)18(31-4)16(11)24(26)27/h5-9H,1-4H3,(H,22,23,25)
InChIKeyMWNOBZBZBZRCCS-UHFFFAOYSA-N
XLogP4.14
TPSA122.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.44
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 36666226
4-chloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 7583038
2,4-dichloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 55382203
N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)furan-2-carboxamide
CID 16960207
N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 46668396
N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-methoxypyridine-3-carboxamide
CID 134002964
2-(dimethylamino)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 55686455
N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 27993274
N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide
CID 16962942
N-(6-chloro-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 55414055
N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethoxy)benzamide
CID 16561580
N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-6-(3-methylphenyl)-2-oxo-1H-pyridine-3-carboxamide
CID 55756905

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide?
The IUPAC name of N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide (CID 55414517) is N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide?
The canonical SMILES for N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide is COc1ccc(-c2csc(NC(=O)c3cc(OC)c(OC)c(OC)c3[N+](=O)[O-])n2)cc1F.
What is the InChIKey of N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide?
The InChIKey is MWNOBZBZBZRCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O7S/c1-28-14-6-5-10(7-12(14)21)13-9-32-20(22-13)23-19(25)11-8-15(29-2)17(30-3)18(31-4)16(11)24(26)27/h5-9H,1-4H3,(H,22,23,25).
What are the key properties of N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide?
N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide has a molecular weight of 463.44 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide is sourced from PubChem (CID 55414517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).