N-(4,5-diethoxy-2-nitrophenyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide

C19H19N3O5S2 — CID 78829001

IUPACN-(4,5-diethoxy-2-nitrophenyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
SMILESCCOc1cc(NC(=O)c2sc(-c3cccs3)nc2C)c([N+](=O)[O-])cc1OCC
InChIInChI=1S/C19H19N3O5S2/c1-4-26-14-9-12(13(22(24)25)10-15(14)27-5-2)21-18(23)17-11(3)20-19(29-17)16-7-6-8-28-16/h6-10H,4-5H2,1-3H3,(H,21,23)
InChIKeySUQJBVQKXHFIKX-UHFFFAOYSA-N
MW433.51 g/mol
LogP5.14
Rot. Bonds8

About N-(4,5-diethoxy-2-nitrophenyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide

N-(4,5-diethoxy-2-nitrophenyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide (PubChem CID 78829001) has the molecular formula C19H19N3O5S2 and a molecular weight of 433.51 g/mol. Its IUPAC name is N-(4,5-diethoxy-2-nitrophenyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(4,5-diethoxy-2-nitrophenyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
PubChem CID78829001
Molecular FormulaC19H19N3O5S2
Molecular Weight433.51 g/mol
Exact Mass433.08
IUPAC NameN-(4,5-diethoxy-2-nitrophenyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
SMILESCCOc1cc(NC(=O)c2sc(-c3cccs3)nc2C)c([N+](=O)[O-])cc1OCC
InChIInChI=1S/C19H19N3O5S2/c1-4-26-14-9-12(13(22(24)25)10-15(14)27-5-2)21-18(23)17-11(3)20-19(29-17)16-7-6-8-28-16/h6-10H,4-5H2,1-3H3,(H,21,23)
InChIKeySUQJBVQKXHFIKX-UHFFFAOYSA-N
XLogP5.14
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

4-methyl-N-[(2-nitrophenyl)methyl]-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 87004969
N-(5-chloro-2,4-dimethoxyphenyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 42058339
N-(2,6-diethylphenyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 27667865
N-(5-tert-butyl-2-methoxyphenyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 7668881
N-(5-chloro-2-fluorophenyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 134052558
N-(4,5-diethoxy-2-nitrophenyl)-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 112818690
4-methyl-N-(2-nitro-4,5-dipropoxyphenyl)-1,3-thiazole-5-carboxamide
CID 60531309
N-(4,5-diethoxy-2-nitrophenyl)-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 78829003
N-(3-chloro-2-methoxyphenyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 86835066
N-(4,5-diethoxy-2-nitrophenyl)-2,4-dimethylbenzamide
CID 86912988
4-methyl-N-(6-methyl-2-pyridinyl)-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 35505361
N-(4-methoxy-2-nitrophenyl)-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 118986402

Frequently Asked Questions

What is the IUPAC name of N-(4,5-diethoxy-2-nitrophenyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(4,5-diethoxy-2-nitrophenyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide (CID 78829001) is N-(4,5-diethoxy-2-nitrophenyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(4,5-diethoxy-2-nitrophenyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(4,5-diethoxy-2-nitrophenyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide is CCOc1cc(NC(=O)c2sc(-c3cccs3)nc2C)c([N+](=O)[O-])cc1OCC.
What is the InChIKey of N-(4,5-diethoxy-2-nitrophenyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide?
The InChIKey is SUQJBVQKXHFIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S2/c1-4-26-14-9-12(13(22(24)25)10-15(14)27-5-2)21-18(23)17-11(3)20-19(29-17)16-7-6-8-28-16/h6-10H,4-5H2,1-3H3,(H,21,23).
What are the key properties of N-(4,5-diethoxy-2-nitrophenyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide?
N-(4,5-diethoxy-2-nitrophenyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide has a molecular weight of 433.51 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-diethoxy-2-nitrophenyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 78829001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).