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

C12H10ClN3O3S — CID 61284015

IUPAC2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzamide
SMILESCc1nc(CNC(=O)c2cc([N+](=O)[O-])ccc2Cl)cs1
InChIInChI=1S/C12H10ClN3O3S/c1-7-15-8(6-20-7)5-14-12(17)10-4-9(16(18)19)2-3-11(10)13/h2-4,6H,5H2,1H3,(H,14,17)
InChIKeyNLQUCUBNCIHJDY-UHFFFAOYSA-N
MW311.75 g/mol
LogP2.94
Rot. Bonds4

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

2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzamide (PubChem CID 61284015) has the molecular formula C12H10ClN3O3S and a molecular weight of 311.75 g/mol. Its IUPAC name is 2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzamide
PubChem CID61284015
Molecular FormulaC12H10ClN3O3S
Molecular Weight311.75 g/mol
Exact Mass311.01
IUPAC Name2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzamide
SMILESCc1nc(CNC(=O)c2cc([N+](=O)[O-])ccc2Cl)cs1
InChIInChI=1S/C12H10ClN3O3S/c1-7-15-8(6-20-7)5-14-12(17)10-4-9(16(18)19)2-3-11(10)13/h2-4,6H,5H2,1H3,(H,14,17)
InChIKeyNLQUCUBNCIHJDY-UHFFFAOYSA-N
XLogP2.94
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.75
LogP ≤ 52.94
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-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-nitrobenzamide
CID 38163378
2-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-nitrobenzamide
CID 121122574
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-chloro-5-nitrobenzamide
CID 108737623
2-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitrobenzamide
CID 61052943
1-(2-chloro-5-nitrophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 61282617
2-chloro-5-nitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide
CID 108749019
2-fluoro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitrobenzamide
CID 103809575
2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide
CID 71876524
4-amino-2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 61282058
2-chloro-N-[(2-methylpyrazol-3-yl)methyl]-5-nitrobenzamide
CID 63302246
2-chloro-N-(4-methyl-1,3-thiazol-2-yl)-5-nitrobenzamide
CID 2679272
2-chloro-N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-5-nitrobenzamide
CID 167871786

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzamide (CID 61284015) is 2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzamide is Cc1nc(CNC(=O)c2cc([N+](=O)[O-])ccc2Cl)cs1.
What is the InChIKey of 2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzamide?
The InChIKey is NLQUCUBNCIHJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O3S/c1-7-15-8(6-20-7)5-14-12(17)10-4-9(16(18)19)2-3-11(10)13/h2-4,6H,5H2,1H3,(H,14,17).
What are the key properties of 2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzamide?
2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzamide has a molecular weight of 311.75 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzamide is sourced from PubChem (CID 61284015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).