N-(5-acetamido-4-thiophen-2-yl-1,3-thiazol-2-yl)-4-nitrobenzamide;N,N-dimethylformamide

C19H19N5O5S2 — CID 163330265

IUPACN-(5-acetamido-4-thiophen-2-yl-1,3-thiazol-2-yl)-4-nitrobenzamide;N,N-dimethylformamide
SMILESCC(=O)Nc1sc(NC(=O)c2ccc([N+](=O)[O-])cc2)nc1-c1cccs1.CN(C)C=O
InChIInChI=1S/C16H12N4O4S2.C3H7NO/c1-9(21)17-15-13(12-3-2-8-25-12)18-16(26-15)19-14(22)10-4-6-11(7-5-10)20(23)24;1-4(2)3-5/h2-8H,1H3,(H,17,21)(H,18,19,22);3H,1-2H3
InChIKeyRVUBHPDIZAPPNU-UHFFFAOYSA-N
MW461.53 g/mol
LogP3.69
Rot. Bonds6

About N-(5-acetamido-4-thiophen-2-yl-1,3-thiazol-2-yl)-4-nitrobenzamide;N,N-dimethylformamide

N-(5-acetamido-4-thiophen-2-yl-1,3-thiazol-2-yl)-4-nitrobenzamide;N,N-dimethylformamide (PubChem CID 163330265) has the molecular formula C19H19N5O5S2 and a molecular weight of 461.53 g/mol. Its IUPAC name is N-(5-acetamido-4-thiophen-2-yl-1,3-thiazol-2-yl)-4-nitrobenzamide;N,N-dimethylformamide.

Molecular Properties

Compound NameN-(5-acetamido-4-thiophen-2-yl-1,3-thiazol-2-yl)-4-nitrobenzamide;N,N-dimethylformamide
PubChem CID163330265
Molecular FormulaC19H19N5O5S2
Molecular Weight461.53 g/mol
Exact Mass461.08
IUPAC NameN-(5-acetamido-4-thiophen-2-yl-1,3-thiazol-2-yl)-4-nitrobenzamide;N,N-dimethylformamide
SMILESCC(=O)Nc1sc(NC(=O)c2ccc([N+](=O)[O-])cc2)nc1-c1cccs1.CN(C)C=O
InChIInChI=1S/C16H12N4O4S2.C3H7NO/c1-9(21)17-15-13(12-3-2-8-25-12)18-16(26-15)19-14(22)10-4-6-11(7-5-10)20(23)24;1-4(2)3-5/h2-8H,1H3,(H,17,21)(H,18,19,22);3H,1-2H3
InChIKeyRVUBHPDIZAPPNU-UHFFFAOYSA-N
XLogP3.69
TPSA134.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(4-chlorobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 34306834
N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-4-methylbenzamide
CID 7918509
N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-4-nitrobenzamide
CID 90546827
ethyl N-[5-[(4-nitrobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]carbamate
CID 121065548
N-(3-methylthiophen-2-yl)-4-nitrobenzamide
CID 19689921
N-(5-methyl-4-thiophen-2-yl-1,3-thiazol-2-yl)acetamide
CID 861899
2-chloro-N-[5-[(4-chlorobenzoyl)amino]-4-thiophen-2-yl-1,3-thiazol-2-yl]benzamide;1,4-dioxane
CID 45128836
N-(4-ethyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 7202719
N-[5-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-yl]-4-methylbenzamide
CID 2279983
[4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
CID 1144073
4-nitro-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 51199280
N-(2-acetamidophenyl)-4-nitrobenzamide
CID 3737317

Frequently Asked Questions

What is the IUPAC name of N-(5-acetamido-4-thiophen-2-yl-1,3-thiazol-2-yl)-4-nitrobenzamide;N,N-dimethylformamide?
The IUPAC name of N-(5-acetamido-4-thiophen-2-yl-1,3-thiazol-2-yl)-4-nitrobenzamide;N,N-dimethylformamide (CID 163330265) is N-(5-acetamido-4-thiophen-2-yl-1,3-thiazol-2-yl)-4-nitrobenzamide;N,N-dimethylformamide.
What is the SMILES notation for N-(5-acetamido-4-thiophen-2-yl-1,3-thiazol-2-yl)-4-nitrobenzamide;N,N-dimethylformamide?
The canonical SMILES for N-(5-acetamido-4-thiophen-2-yl-1,3-thiazol-2-yl)-4-nitrobenzamide;N,N-dimethylformamide is CC(=O)Nc1sc(NC(=O)c2ccc([N+](=O)[O-])cc2)nc1-c1cccs1.CN(C)C=O.
What is the InChIKey of N-(5-acetamido-4-thiophen-2-yl-1,3-thiazol-2-yl)-4-nitrobenzamide;N,N-dimethylformamide?
The InChIKey is RVUBHPDIZAPPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O4S2.C3H7NO/c1-9(21)17-15-13(12-3-2-8-25-12)18-16(26-15)19-14(22)10-4-6-11(7-5-10)20(23)24;1-4(2)3-5/h2-8H,1H3,(H,17,21)(H,18,19,22);3H,1-2H3.
What are the key properties of N-(5-acetamido-4-thiophen-2-yl-1,3-thiazol-2-yl)-4-nitrobenzamide;N,N-dimethylformamide?
N-(5-acetamido-4-thiophen-2-yl-1,3-thiazol-2-yl)-4-nitrobenzamide;N,N-dimethylformamide has a molecular weight of 461.53 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-acetamido-4-thiophen-2-yl-1,3-thiazol-2-yl)-4-nitrobenzamide;N,N-dimethylformamide is sourced from PubChem (CID 163330265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).