N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-chloro-5-nitrobenzamide

C18H14ClN3O3S — CID 108737623

IUPACN-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-chloro-5-nitrobenzamide
SMILESO=C(NCc1csc(Cc2ccccc2)n1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C18H14ClN3O3S/c19-16-7-6-14(22(24)25)9-15(16)18(23)20-10-13-11-26-17(21-13)8-12-4-2-1-3-5-12/h1-7,9,11H,8,10H2,(H,20,23)
InChIKeyKGRHBDXKSWMFQX-UHFFFAOYSA-N
MW387.85 g/mol
LogP4.23
Rot. Bonds6

About N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-chloro-5-nitrobenzamide

N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-chloro-5-nitrobenzamide (PubChem CID 108737623) has the molecular formula C18H14ClN3O3S and a molecular weight of 387.85 g/mol. Its IUPAC name is N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-chloro-5-nitrobenzamide.

Molecular Properties

Compound NameN-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-chloro-5-nitrobenzamide
PubChem CID108737623
Molecular FormulaC18H14ClN3O3S
Molecular Weight387.85 g/mol
Exact Mass387.04
IUPAC NameN-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-chloro-5-nitrobenzamide
SMILESO=C(NCc1csc(Cc2ccccc2)n1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C18H14ClN3O3S/c19-16-7-6-14(22(24)25)9-15(16)18(23)20-10-13-11-26-17(21-13)8-12-4-2-1-3-5-12/h1-7,9,11H,8,10H2,(H,20,23)
InChIKeyKGRHBDXKSWMFQX-UHFFFAOYSA-N
XLogP4.23
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.85
LogP ≤ 54.23
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

2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzamide
CID 61284015
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-(4-nitrophenoxy)acetamide
CID 108737701
(E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 108737566
2-chloro-5-nitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide
CID 108749019
2-chloro-5-nitro-N-[(6-phenylpyrimidin-4-yl)methyl]benzamide
CID 122261794
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-fluorobenzamide
CID 108760464
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-methylbenzamide
CID 108737632
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-chloro-6-fluorobenzamide
CID 108737631
2-benzyl-N-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 39887290
2-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitrobenzamide
CID 61052943
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-oxochromene-3-carboxamide
CID 108737563
2-chloro-N-[(2-fluorophenyl)methyl]-5-nitrobenzamide
CID 4794287

Frequently Asked Questions

What is the IUPAC name of N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-chloro-5-nitrobenzamide?
The IUPAC name of N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-chloro-5-nitrobenzamide (CID 108737623) is N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-chloro-5-nitrobenzamide.
What is the SMILES notation for N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-chloro-5-nitrobenzamide?
The canonical SMILES for N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-chloro-5-nitrobenzamide is O=C(NCc1csc(Cc2ccccc2)n1)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-chloro-5-nitrobenzamide?
The InChIKey is KGRHBDXKSWMFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O3S/c19-16-7-6-14(22(24)25)9-15(16)18(23)20-10-13-11-26-17(21-13)8-12-4-2-1-3-5-12/h1-7,9,11H,8,10H2,(H,20,23).
What are the key properties of N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-chloro-5-nitrobenzamide?
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-chloro-5-nitrobenzamide has a molecular weight of 387.85 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-chloro-5-nitrobenzamide is sourced from PubChem (CID 108737623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).