N-(4,5-diethoxy-2-nitrophenyl)-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide

C20H18FN3O5S — CID 78829003

IUPACN-(4,5-diethoxy-2-nitrophenyl)-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCCOc1cc(NC(=O)c2csc(-c3ccc(F)cc3)n2)c([N+](=O)[O-])cc1OCC
InChIInChI=1S/C20H18FN3O5S/c1-3-28-17-9-14(16(24(26)27)10-18(17)29-4-2)22-19(25)15-11-30-20(23-15)12-5-7-13(21)8-6-12/h5-11H,3-4H2,1-2H3,(H,22,25)
InChIKeyOGXYDNKOIBASNJ-UHFFFAOYSA-N
MW431.45 g/mol
LogP4.91
Rot. Bonds8

About N-(4,5-diethoxy-2-nitrophenyl)-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide

N-(4,5-diethoxy-2-nitrophenyl)-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 78829003) has the molecular formula C20H18FN3O5S and a molecular weight of 431.45 g/mol. Its IUPAC name is N-(4,5-diethoxy-2-nitrophenyl)-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(4,5-diethoxy-2-nitrophenyl)-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID78829003
Molecular FormulaC20H18FN3O5S
Molecular Weight431.45 g/mol
Exact Mass431.10
IUPAC NameN-(4,5-diethoxy-2-nitrophenyl)-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCCOc1cc(NC(=O)c2csc(-c3ccc(F)cc3)n2)c([N+](=O)[O-])cc1OCC
InChIInChI=1S/C20H18FN3O5S/c1-3-28-17-9-14(16(24(26)27)10-18(17)29-4-2)22-19(25)15-11-30-20(23-15)12-5-7-13(21)8-6-12/h5-11H,3-4H2,1-2H3,(H,22,25)
InChIKeyOGXYDNKOIBASNJ-UHFFFAOYSA-N
XLogP4.91
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-fluoro-4-methylphenyl)-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 9455109
N-(4-fluoro-2-methoxyphenyl)-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 32610380
N-(4,5-diethoxy-2-nitrophenyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 78829001
N-(2,4-difluorophenyl)-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 4529483
2-amino-N-(4-fluoro-2-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 62787167
N-(4-acetamido-3-methoxyphenyl)-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 87001763
2-(4-fluorophenyl)-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 18097614
N-(4-ethoxy-2-nitrophenyl)-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide
CID 19269304
N-(4,5-diethoxy-2-nitrophenyl)-2,4-dimethylbenzamide
CID 86912988
(2-ethoxyphenyl)-[4-[2-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methanone
CID 78892405
N-(4,5-diethoxy-2-nitrophenyl)butanamide
CID 86912973
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 9046504

Frequently Asked Questions

What is the IUPAC name of N-(4,5-diethoxy-2-nitrophenyl)-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(4,5-diethoxy-2-nitrophenyl)-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide (CID 78829003) is N-(4,5-diethoxy-2-nitrophenyl)-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(4,5-diethoxy-2-nitrophenyl)-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(4,5-diethoxy-2-nitrophenyl)-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide is CCOc1cc(NC(=O)c2csc(-c3ccc(F)cc3)n2)c([N+](=O)[O-])cc1OCC.
What is the InChIKey of N-(4,5-diethoxy-2-nitrophenyl)-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is OGXYDNKOIBASNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O5S/c1-3-28-17-9-14(16(24(26)27)10-18(17)29-4-2)22-19(25)15-11-30-20(23-15)12-5-7-13(21)8-6-12/h5-11H,3-4H2,1-2H3,(H,22,25).
What are the key properties of N-(4,5-diethoxy-2-nitrophenyl)-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide?
N-(4,5-diethoxy-2-nitrophenyl)-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 431.45 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-diethoxy-2-nitrophenyl)-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 78829003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).