3-chloro-4-(methylamino)-5-nitro-N-(1,3-thiazol-2-yl)benzamide

C11H9ClN4O3S — CID 62173212

IUPAC3-chloro-4-(methylamino)-5-nitro-N-(1,3-thiazol-2-yl)benzamide
SMILESCNc1c(Cl)cc(C(=O)Nc2nccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9ClN4O3S/c1-13-9-7(12)4-6(5-8(9)16(18)19)10(17)15-11-14-2-3-20-11/h2-5,13H,1H3,(H,14,15,17)
InChIKeyUUNDDNHDOXJVEU-UHFFFAOYSA-N
MW312.74 g/mol
LogP3.00
Rot. Bonds4

About 3-chloro-4-(methylamino)-5-nitro-N-(1,3-thiazol-2-yl)benzamide

3-chloro-4-(methylamino)-5-nitro-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 62173212) has the molecular formula C11H9ClN4O3S and a molecular weight of 312.74 g/mol. Its IUPAC name is 3-chloro-4-(methylamino)-5-nitro-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-chloro-4-(methylamino)-5-nitro-N-(1,3-thiazol-2-yl)benzamide
PubChem CID62173212
Molecular FormulaC11H9ClN4O3S
Molecular Weight312.74 g/mol
Exact Mass312.01
IUPAC Name3-chloro-4-(methylamino)-5-nitro-N-(1,3-thiazol-2-yl)benzamide
SMILESCNc1c(Cl)cc(C(=O)Nc2nccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9ClN4O3S/c1-13-9-7(12)4-6(5-8(9)16(18)19)10(17)15-11-14-2-3-20-11/h2-5,13H,1H3,(H,14,15,17)
InChIKeyUUNDDNHDOXJVEU-UHFFFAOYSA-N
XLogP3.00
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.74
LogP ≤ 53.00
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

4-amino-3-chloro-5-nitro-N-(1,3-thiazol-2-yl)benzamide
CID 62154502
3-chloro-4-(methylamino)-N-(5-methyl-1,3-thiazol-2-yl)-5-nitrobenzamide
CID 62165491
3,5-dinitro-N-(1,3-thiazol-2-yl)benzamide;hydrate
CID 139080774
2-(methylamino)-3-nitro-N-(1,3-thiazol-2-yl)benzamide
CID 112580537
3,5-difluoro-4-(methylamino)-N-(1,3-thiazol-2-yl)benzamide
CID 55160396
3-acetyl-2-methyl-7-nitro-N-(1,3-thiazol-2-yl)-1H-indole-5-carboxamide
CID 174998906
4-amino-3-chloro-5-methyl-N-(1,3-thiazol-2-yl)benzamide
CID 86046988
3-chloro-4-(methylamino)-N-(2-methylbutan-2-yl)-5-nitrobenzamide
CID 62173035
3-chloro-N-(2-methoxyethyl)-4-(methylamino)-5-nitrobenzamide
CID 62170600
3-nitro-4-piperidin-1-yl-N-(1,3-thiazol-2-yl)benzamide
CID 4572034
4-anilino-3-nitro-N-(1,3-thiazol-2-yl)benzamide
CID 27257229
4-methyl-3-nitro-N-[2-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzamide
CID 17361103

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(methylamino)-5-nitro-N-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of 3-chloro-4-(methylamino)-5-nitro-N-(1,3-thiazol-2-yl)benzamide (CID 62173212) is 3-chloro-4-(methylamino)-5-nitro-N-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 3-chloro-4-(methylamino)-5-nitro-N-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 3-chloro-4-(methylamino)-5-nitro-N-(1,3-thiazol-2-yl)benzamide is CNc1c(Cl)cc(C(=O)Nc2nccs2)cc1[N+](=O)[O-].
What is the InChIKey of 3-chloro-4-(methylamino)-5-nitro-N-(1,3-thiazol-2-yl)benzamide?
The InChIKey is UUNDDNHDOXJVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O3S/c1-13-9-7(12)4-6(5-8(9)16(18)19)10(17)15-11-14-2-3-20-11/h2-5,13H,1H3,(H,14,15,17).
What are the key properties of 3-chloro-4-(methylamino)-5-nitro-N-(1,3-thiazol-2-yl)benzamide?
3-chloro-4-(methylamino)-5-nitro-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 312.74 g/mol, XLogP of 3.00, 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)-5-nitro-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 62173212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).