3-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline

C14H16BrN3O2S — CID 82863669

IUPAC3-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
SMILESCC(C)(C)c1ncc(CNc2ccc([N+](=O)[O-])c(Br)c2)s1
InChIInChI=1S/C14H16BrN3O2S/c1-14(2,3)13-17-8-10(21-13)7-16-9-4-5-12(18(19)20)11(15)6-9/h4-6,8,16H,7H2,1-3H3
InChIKeyYDPKOTOBKBDBAK-UHFFFAOYSA-N
MW370.27 g/mol
LogP4.72
Rot. Bonds4

About 3-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline

3-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline (PubChem CID 82863669) has the molecular formula C14H16BrN3O2S and a molecular weight of 370.27 g/mol. Its IUPAC name is 3-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name3-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
PubChem CID82863669
Molecular FormulaC14H16BrN3O2S
Molecular Weight370.27 g/mol
Exact Mass369.01
IUPAC Name3-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
SMILESCC(C)(C)c1ncc(CNc2ccc([N+](=O)[O-])c(Br)c2)s1
InChIInChI=1S/C14H16BrN3O2S/c1-14(2,3)13-17-8-10(21-13)7-16-9-4-5-12(18(19)20)11(15)6-9/h4-6,8,16H,7H2,1-3H3
InChIKeyYDPKOTOBKBDBAK-UHFFFAOYSA-N
XLogP4.72
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.27
LogP ≤ 54.72
H-Bond Donors ≤ 51
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'}

Analyze 3-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-bromo-5-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]benzoate
CID 86785185
3-bromo-N-[(5-methyl-2-pyridinyl)methyl]-4-nitroaniline
CID 82865244
3-bromo-4-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 82864131
3-bromo-4-nitro-N-(1,3-oxazol-5-ylmethyl)aniline
CID 82864862
4-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3,5-dimethylaniline
CID 107571706
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-fluoro-3-methylaniline
CID 55177353
3-bromo-N-[(4-methylphenyl)methyl]-4-nitroaniline
CID 82864429
2-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-fluoroaniline
CID 63120640
5-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-2-chlorobenzonitrile
CID 63120652
3-bromo-N-[(5-bromofuran-2-yl)methyl]-4-nitroaniline
CID 82864724
5-[(3-bromo-4-nitroanilino)methyl]thiophene-3-carboxamide
CID 82865173
3-bromo-N-[(2-methylphenyl)methyl]-4-nitroaniline
CID 82864865

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline?
The IUPAC name of 3-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline (CID 82863669) is 3-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline.
What is the SMILES notation for 3-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline?
The canonical SMILES for 3-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline is CC(C)(C)c1ncc(CNc2ccc([N+](=O)[O-])c(Br)c2)s1.
What is the InChIKey of 3-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline?
The InChIKey is YDPKOTOBKBDBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2S/c1-14(2,3)13-17-8-10(21-13)7-16-9-4-5-12(18(19)20)11(15)6-9/h4-6,8,16H,7H2,1-3H3.
What are the key properties of 3-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline?
3-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline has a molecular weight of 370.27 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 82863669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).