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

C13H12ClN3O3S — CID 82778780

IUPAC3-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrobenzamide
SMILESCc1nc(CN(C)C(=O)c2ccc([N+](=O)[O-])c(Cl)c2)cs1
InChIInChI=1S/C13H12ClN3O3S/c1-8-15-10(7-21-8)6-16(2)13(18)9-3-4-12(17(19)20)11(14)5-9/h3-5,7H,6H2,1-2H3
InChIKeyVWHNOPYGVPPDLH-UHFFFAOYSA-N
MW325.78 g/mol
LogP3.29
Rot. Bonds4

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

3-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrobenzamide (PubChem CID 82778780) has the molecular formula C13H12ClN3O3S and a molecular weight of 325.78 g/mol. Its IUPAC name is 3-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrobenzamide
PubChem CID82778780
Molecular FormulaC13H12ClN3O3S
Molecular Weight325.78 g/mol
Exact Mass325.03
IUPAC Name3-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrobenzamide
SMILESCc1nc(CN(C)C(=O)c2ccc([N+](=O)[O-])c(Cl)c2)cs1
InChIInChI=1S/C13H12ClN3O3S/c1-8-15-10(7-21-8)6-16(2)13(18)9-3-4-12(17(19)20)11(14)5-9/h3-5,7H,6H2,1-2H3
InChIKeyVWHNOPYGVPPDLH-UHFFFAOYSA-N
XLogP3.29
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.78
LogP ≤ 53.29
H-Bond Donors ≤ 50
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

5-amino-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitrobenzamide
CID 62161200
3-chloro-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-nitrobenzamide
CID 86796190
3-chloro-N-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 82781483
4-(dimethylamino)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 47451144
5,6-dichloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridine-3-carboxamide
CID 47442951
6-amino-5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridine-3-carboxamide
CID 55041466
3,4-dimethoxy-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 110718140
1-[5-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-2-nitrophenyl]ethanone
CID 104613603
5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridine-3-carboxamide
CID 90648411
3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide
CID 82780349
3-chloro-N-[3-(dimethylamino)propyl]-N-methyl-4-nitrobenzamide
CID 82781655
2-(aminomethyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridine-4-carboxamide
CID 114326394

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrobenzamide?
The IUPAC name of 3-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrobenzamide (CID 82778780) is 3-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrobenzamide?
The canonical SMILES for 3-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrobenzamide is Cc1nc(CN(C)C(=O)c2ccc([N+](=O)[O-])c(Cl)c2)cs1.
What is the InChIKey of 3-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrobenzamide?
The InChIKey is VWHNOPYGVPPDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3S/c1-8-15-10(7-21-8)6-16(2)13(18)9-3-4-12(17(19)20)11(14)5-9/h3-5,7H,6H2,1-2H3.
What are the key properties of 3-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrobenzamide?
3-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrobenzamide has a molecular weight of 325.78 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrobenzamide is sourced from PubChem (CID 82778780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).