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

C12H11ClN4O3S — CID 62165491

IUPAC3-chloro-4-(methylamino)-N-(5-methyl-1,3-thiazol-2-yl)-5-nitrobenzamide
SMILESCNc1c(Cl)cc(C(=O)Nc2ncc(C)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11ClN4O3S/c1-6-5-15-12(21-6)16-11(18)7-3-8(13)10(14-2)9(4-7)17(19)20/h3-5,14H,1-2H3,(H,15,16,18)
InChIKeyIQKMZNZUQDTWMT-UHFFFAOYSA-N
MW326.77 g/mol
LogP3.31
Rot. Bonds4

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

3-chloro-4-(methylamino)-N-(5-methyl-1,3-thiazol-2-yl)-5-nitrobenzamide (PubChem CID 62165491) has the molecular formula C12H11ClN4O3S and a molecular weight of 326.77 g/mol. Its IUPAC name is 3-chloro-4-(methylamino)-N-(5-methyl-1,3-thiazol-2-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-4-(methylamino)-N-(5-methyl-1,3-thiazol-2-yl)-5-nitrobenzamide
PubChem CID62165491
Molecular FormulaC12H11ClN4O3S
Molecular Weight326.77 g/mol
Exact Mass326.02
IUPAC Name3-chloro-4-(methylamino)-N-(5-methyl-1,3-thiazol-2-yl)-5-nitrobenzamide
SMILESCNc1c(Cl)cc(C(=O)Nc2ncc(C)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11ClN4O3S/c1-6-5-15-12(21-6)16-11(18)7-3-8(13)10(14-2)9(4-7)17(19)20/h3-5,14H,1-2H3,(H,15,16,18)
InChIKeyIQKMZNZUQDTWMT-UHFFFAOYSA-N
XLogP3.31
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.77
LogP ≤ 53.31
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

3-chloro-4-(methylamino)-5-nitro-N-(1,3-thiazol-2-yl)benzamide
CID 62173212
N-(5-methyl-1,3-thiazol-2-yl)-4-morpholin-4-yl-3-nitrobenzamide
CID 4314491
5-chloro-6-hydrazinyl-N-(5-methyl-1,3-thiazol-2-yl)pyridine-3-carboxamide
CID 62249389
3-chloro-4-(methylamino)-N-(2-methylbutan-2-yl)-5-nitrobenzamide
CID 62173035
5-fluoro-N-(5-methyl-1,3-thiazol-2-yl)-2-nitrobenzamide
CID 51889946
4-(4-fluorophenyl)sulfanyl-N-(5-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide
CID 8919383
3-chloro-N-(2-methoxyethyl)-4-(methylamino)-5-nitrobenzamide
CID 62170600
1-methyl-N-(5-methyl-1,3-thiazol-2-yl)-4-nitropyrazole-3-carboxamide
CID 844706
3-chloro-4-(methylamino)-N-[3-(methylamino)-3-oxopropyl]-5-nitrobenzamide
CID 62175197
3-chloro-N-[2-(dimethylamino)ethyl]-4-(methylamino)-5-nitrobenzamide
CID 62171325
2-hydrazinyl-N-(5-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide
CID 115937021
3-chloro-4-(ethylamino)-5-nitro-N-(thiatriazol-5-yl)benzamide
CID 114914328

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(methylamino)-N-(5-methyl-1,3-thiazol-2-yl)-5-nitrobenzamide?
The IUPAC name of 3-chloro-4-(methylamino)-N-(5-methyl-1,3-thiazol-2-yl)-5-nitrobenzamide (CID 62165491) is 3-chloro-4-(methylamino)-N-(5-methyl-1,3-thiazol-2-yl)-5-nitrobenzamide.
What is the SMILES notation for 3-chloro-4-(methylamino)-N-(5-methyl-1,3-thiazol-2-yl)-5-nitrobenzamide?
The canonical SMILES for 3-chloro-4-(methylamino)-N-(5-methyl-1,3-thiazol-2-yl)-5-nitrobenzamide is CNc1c(Cl)cc(C(=O)Nc2ncc(C)s2)cc1[N+](=O)[O-].
What is the InChIKey of 3-chloro-4-(methylamino)-N-(5-methyl-1,3-thiazol-2-yl)-5-nitrobenzamide?
The InChIKey is IQKMZNZUQDTWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3S/c1-6-5-15-12(21-6)16-11(18)7-3-8(13)10(14-2)9(4-7)17(19)20/h3-5,14H,1-2H3,(H,15,16,18).
What are the key properties of 3-chloro-4-(methylamino)-N-(5-methyl-1,3-thiazol-2-yl)-5-nitrobenzamide?
3-chloro-4-(methylamino)-N-(5-methyl-1,3-thiazol-2-yl)-5-nitrobenzamide has a molecular weight of 326.77 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(methylamino)-N-(5-methyl-1,3-thiazol-2-yl)-5-nitrobenzamide is sourced from PubChem (CID 62165491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).