5-bromo-N-methyl-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline

C11H10BrN3O2S — CID 133368508

IUPAC5-bromo-N-methyl-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
SMILESCN(Cc1nccs1)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H10BrN3O2S/c1-14(7-11-13-4-5-18-11)10-6-8(12)2-3-9(10)15(16)17/h2-6H,7H2,1H3
InChIKeyRZCDUQQPPXULGT-UHFFFAOYSA-N
MW328.19 g/mol
LogP3.45
Rot. Bonds4

About 5-bromo-N-methyl-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline

5-bromo-N-methyl-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline (PubChem CID 133368508) has the molecular formula C11H10BrN3O2S and a molecular weight of 328.19 g/mol. Its IUPAC name is 5-bromo-N-methyl-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline.

Molecular Properties

Compound Name5-bromo-N-methyl-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
PubChem CID133368508
Molecular FormulaC11H10BrN3O2S
Molecular Weight328.19 g/mol
Exact Mass326.97
IUPAC Name5-bromo-N-methyl-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
SMILESCN(Cc1nccs1)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H10BrN3O2S/c1-14(7-11-13-4-5-18-11)10-6-8(12)2-3-9(10)15(16)17/h2-6H,7H2,1H3
InChIKeyRZCDUQQPPXULGT-UHFFFAOYSA-N
XLogP3.45
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 53.45
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-bromo-N-(2-chloroethyl)-N-methyl-2-nitroaniline
CID 90077972
N-(5-bromo-2-nitrophenyl)-N-methylmethanesulfinamide
CID 142334328
N'-(5-bromo-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine
CID 79660873
methyl 2-(5-bromo-N-methyl-2-nitroanilino)acetate
CID 65343237
4-bromo-N-methyl-2-nitro-N-(pyridin-4-ylmethyl)aniline
CID 60724776
5-bromo-2-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 62196825
4-(5-bromo-N-methyl-2-nitroanilino)butanoic acid
CID 65341481
4-bromo-N-methyl-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 55010017
N-(5-bromo-2-nitrophenyl)-N-methylmethanesulfonamide
CID 134507874
(2R)-3-(5-bromo-N-methyl-2-nitroanilino)-N,2-dimethylpropanamide
CID 97231120
1-N,1-N,2-N-trimethyl-2-N-(1,3-thiazol-2-ylmethyl)benzene-1,2-diamine
CID 75482753
N,6-dimethyl-5-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]pyridin-2-amine
CID 133412898

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-methyl-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline?
The IUPAC name of 5-bromo-N-methyl-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline (CID 133368508) is 5-bromo-N-methyl-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline.
What is the SMILES notation for 5-bromo-N-methyl-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline?
The canonical SMILES for 5-bromo-N-methyl-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline is CN(Cc1nccs1)c1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-N-methyl-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline?
The InChIKey is RZCDUQQPPXULGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2S/c1-14(7-11-13-4-5-18-11)10-6-8(12)2-3-9(10)15(16)17/h2-6H,7H2,1H3.
What are the key properties of 5-bromo-N-methyl-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline?
5-bromo-N-methyl-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline has a molecular weight of 328.19 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-methyl-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline is sourced from PubChem (CID 133368508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).