2-(methylamino)-3-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide

C12H12N4O3S — CID 115936633

IUPAC2-(methylamino)-3-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide
SMILESCNc1c(C(=O)NCc2nccs2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O3S/c1-13-11-8(3-2-4-9(11)16(18)19)12(17)15-7-10-14-5-6-20-10/h2-6,13H,7H2,1H3,(H,15,17)
InChIKeyUCEDXQHGVZHZKP-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.02
Rot. Bonds5

About 2-(methylamino)-3-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide

2-(methylamino)-3-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide (PubChem CID 115936633) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is 2-(methylamino)-3-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-(methylamino)-3-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide
PubChem CID115936633
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC Name2-(methylamino)-3-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide
SMILESCNc1c(C(=O)NCc2nccs2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O3S/c1-13-11-8(3-2-4-9(11)16(18)19)12(17)15-7-10-14-5-6-20-10/h2-6,13H,7H2,1H3,(H,15,17)
InChIKeyUCEDXQHGVZHZKP-UHFFFAOYSA-N
XLogP2.02
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-hydroxy-3-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 103800073
2-(methylamino)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-nitrobenzamide
CID 115936642
2-(methylamino)-3-nitro-N-(1,3-thiazol-2-yl)benzamide
CID 112580537
3-(methylamino)-2-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 115548761
3-nitro-2-(1,3-thiazol-2-ylmethylamino)benzoic acid
CID 112576885
2-(methylamino)-5-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 60972399
N-[2-(dimethylamino)ethyl]-2-(methylamino)-3-nitrobenzamide
CID 112580559
3-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 110463662
2,6-dihydroxy-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 113346793
2-sulfanyl-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 107025613
N',N'-dimethyl-2-(methylamino)-3-nitrobenzohydrazide
CID 112580635
2-(methylamino)-N-[(1-methylcyclobutyl)methyl]-3-nitrobenzamide
CID 104773289

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-3-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide?
The IUPAC name of 2-(methylamino)-3-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide (CID 115936633) is 2-(methylamino)-3-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide.
What is the SMILES notation for 2-(methylamino)-3-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide?
The canonical SMILES for 2-(methylamino)-3-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide is CNc1c(C(=O)NCc2nccs2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(methylamino)-3-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide?
The InChIKey is UCEDXQHGVZHZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S/c1-13-11-8(3-2-4-9(11)16(18)19)12(17)15-7-10-14-5-6-20-10/h2-6,13H,7H2,1H3,(H,15,17).
What are the key properties of 2-(methylamino)-3-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide?
2-(methylamino)-3-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide has a molecular weight of 292.32 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-3-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide is sourced from PubChem (CID 115936633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).