N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-(2-nitrophenyl)acetamide

C19H16ClN3O3S — CID 52699541

IUPACN-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-(2-nitrophenyl)acetamide
SMILESCc1nc(NC(=O)Cc2ccccc2[N+](=O)[O-])sc1Cc1ccccc1Cl
InChIInChI=1S/C19H16ClN3O3S/c1-12-17(10-13-6-2-4-8-15(13)20)27-19(21-12)22-18(24)11-14-7-3-5-9-16(14)23(25)26/h2-9H,10-11H2,1H3,(H,21,22,24)
InChIKeyMVPQCAZYXWXACW-UHFFFAOYSA-N
MW401.88 g/mol
LogP4.79
Rot. Bonds6

About N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-(2-nitrophenyl)acetamide

N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-(2-nitrophenyl)acetamide (PubChem CID 52699541) has the molecular formula C19H16ClN3O3S and a molecular weight of 401.88 g/mol. Its IUPAC name is N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-(2-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-(2-nitrophenyl)acetamide
PubChem CID52699541
Molecular FormulaC19H16ClN3O3S
Molecular Weight401.88 g/mol
Exact Mass401.06
IUPAC NameN-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-(2-nitrophenyl)acetamide
SMILESCc1nc(NC(=O)Cc2ccccc2[N+](=O)[O-])sc1Cc1ccccc1Cl
InChIInChI=1S/C19H16ClN3O3S/c1-12-17(10-13-6-2-4-8-15(13)20)27-19(21-12)22-18(24)11-14-7-3-5-9-16(14)23(25)26/h2-9H,10-11H2,1H3,(H,21,22,24)
InChIKeyMVPQCAZYXWXACW-UHFFFAOYSA-N
XLogP4.79
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.88
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-[cyclopropyl(methyl)amino]acetamide
CID 86874999
N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-(tetrazol-1-yl)acetamide
CID 60531739
N-[4-tert-butyl-5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-methyl-3-nitrobenzamide
CID 141338934
N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 55895563
4-[[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoylamino]butanoic acid
CID 122094987
N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide
CID 55841292
N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(5-phenylfuran-2-yl)propanamide
CID 43836971
1-[[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid
CID 122094985
(E)-N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-pyridin-3-ylprop-2-enamide
CID 55894944
N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]piperidine-3-carboxamide
CID 126782049
N-(3-chloro-4-methylphenyl)-2-(2-nitrophenyl)acetamide
CID 3384920
N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 43836881

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-(2-nitrophenyl)acetamide?
The IUPAC name of N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-(2-nitrophenyl)acetamide (CID 52699541) is N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-(2-nitrophenyl)acetamide.
What is the SMILES notation for N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-(2-nitrophenyl)acetamide?
The canonical SMILES for N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-(2-nitrophenyl)acetamide is Cc1nc(NC(=O)Cc2ccccc2[N+](=O)[O-])sc1Cc1ccccc1Cl.
What is the InChIKey of N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-(2-nitrophenyl)acetamide?
The InChIKey is MVPQCAZYXWXACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O3S/c1-12-17(10-13-6-2-4-8-15(13)20)27-19(21-12)22-18(24)11-14-7-3-5-9-16(14)23(25)26/h2-9H,10-11H2,1H3,(H,21,22,24).
What are the key properties of N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-(2-nitrophenyl)acetamide?
N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-(2-nitrophenyl)acetamide has a molecular weight of 401.88 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-(2-nitrophenyl)acetamide is sourced from PubChem (CID 52699541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).