N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide

C21H17N5O6S — CID 55357113

IUPACN-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
SMILESCOc1ccc(-c2csc(NC(=O)Cn3cnc4cc([N+](=O)[O-])ccc4c3=O)n2)c(OC)c1
InChIInChI=1S/C21H17N5O6S/c1-31-13-4-6-14(18(8-13)32-2)17-10-33-21(23-17)24-19(27)9-25-11-22-16-7-12(26(29)30)3-5-15(16)20(25)28/h3-8,10-11H,9H2,1-2H3,(H,23,24,27)
InChIKeyQZQYDQZLAXPPBL-UHFFFAOYSA-N
MW467.46 g/mol
LogP3.08
Rot. Bonds7

About N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide

N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide (PubChem CID 55357113) has the molecular formula C21H17N5O6S and a molecular weight of 467.46 g/mol. Its IUPAC name is N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide.

Molecular Properties

Compound NameN-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
PubChem CID55357113
Molecular FormulaC21H17N5O6S
Molecular Weight467.46 g/mol
Exact Mass467.09
IUPAC NameN-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
SMILESCOc1ccc(-c2csc(NC(=O)Cn3cnc4cc([N+](=O)[O-])ccc4c3=O)n2)c(OC)c1
InChIInChI=1S/C21H17N5O6S/c1-31-13-4-6-14(18(8-13)32-2)17-10-33-21(23-17)24-19(27)9-25-11-22-16-7-12(26(29)30)3-5-15(16)20(25)28/h3-8,10-11H,9H2,1-2H3,(H,23,24,27)
InChIKeyQZQYDQZLAXPPBL-UHFFFAOYSA-N
XLogP3.08
TPSA138.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.46
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(2-chloro-4-nitrophenoxy)-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 30395020
N-(2-methoxy-5-nitrophenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 4034361
N-[(3-methoxyphenyl)methyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 84602329
N-(2,5-diethoxyphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 55465483
N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)acetamide
CID 18127573
N-(2,6-dimethylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 84602357
N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 55379185
N-(2-methoxy-4-nitrophenyl)-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 8594223
ethyl 3-[[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate
CID 31490797
N-(4-methylsulfonylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 55465478
ethyl 3-methyl-5-[[2-(7-nitro-4-oxoquinazolin-3-yl)acetyl]amino]thiophene-2-carboxylate
CID 55465085
N-(2-methoxy-4-nitrophenyl)-2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]acetamide
CID 121063856

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
The IUPAC name of N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide (CID 55357113) is N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide.
What is the SMILES notation for N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
The canonical SMILES for N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide is COc1ccc(-c2csc(NC(=O)Cn3cnc4cc([N+](=O)[O-])ccc4c3=O)n2)c(OC)c1.
What is the InChIKey of N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
The InChIKey is QZQYDQZLAXPPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O6S/c1-31-13-4-6-14(18(8-13)32-2)17-10-33-21(23-17)24-19(27)9-25-11-22-16-7-12(26(29)30)3-5-15(16)20(25)28/h3-8,10-11H,9H2,1-2H3,(H,23,24,27).
What are the key properties of N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide has a molecular weight of 467.46 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide is sourced from PubChem (CID 55357113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).