6-bromo-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-amine

C13H12BrN3S2 — CID 106049310

IUPAC6-bromo-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-amine
SMILESCc1nc(CCNc2nc3ccc(Br)cc3s2)cs1
InChIInChI=1S/C13H12BrN3S2/c1-8-16-10(7-18-8)4-5-15-13-17-11-3-2-9(14)6-12(11)19-13/h2-3,6-7H,4-5H2,1H3,(H,15,17)
InChIKeyHVVDHHOMCMRDFV-UHFFFAOYSA-N
MW354.30 g/mol
LogP4.48
Rot. Bonds4

About 6-bromo-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-amine

6-bromo-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-amine (PubChem CID 106049310) has the molecular formula C13H12BrN3S2 and a molecular weight of 354.30 g/mol. Its IUPAC name is 6-bromo-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-bromo-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-amine
PubChem CID106049310
Molecular FormulaC13H12BrN3S2
Molecular Weight354.30 g/mol
Exact Mass352.97
IUPAC Name6-bromo-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-amine
SMILESCc1nc(CCNc2nc3ccc(Br)cc3s2)cs1
InChIInChI=1S/C13H12BrN3S2/c1-8-16-10(7-18-8)4-5-15-13-17-11-3-2-9(14)6-12(11)19-13/h2-3,6-7H,4-5H2,1H3,(H,15,17)
InChIKeyHVVDHHOMCMRDFV-UHFFFAOYSA-N
XLogP4.48
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.30
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-bromo-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-amine 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

2-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzothiazole-2,6-diamine
CID 106035818
6-bromo-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzothiazol-2-amine
CID 79528088
6-bromo-N-(4-methylpentyl)-1,3-benzothiazol-2-amine
CID 79527747
6-methoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzothiazol-2-amine
CID 79518208
6-ethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-1,3-benzothiazol-2-amine
CID 108771426
6-bromo-N-[(5-methylthiophen-2-yl)methyl]-1,3-benzothiazol-2-amine
CID 79528435
N-(6-bromo-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine
CID 79528606
6-bromo-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,3-benzothiazol-2-amine
CID 79528351
6-bromo-N-(3-propoxypropyl)-1,3-benzothiazol-2-amine
CID 82943869
6-ethoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzothiazol-2-amine
CID 79518059
6-bromo-N-(2,2,3-trimethylbutyl)-1,3-benzothiazol-2-amine
CID 114101102
2-[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]ethoxy]ethanol
CID 166270828

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-bromo-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-amine (CID 106049310) is 6-bromo-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-bromo-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-bromo-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-amine is Cc1nc(CCNc2nc3ccc(Br)cc3s2)cs1.
What is the InChIKey of 6-bromo-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-amine?
The InChIKey is HVVDHHOMCMRDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3S2/c1-8-16-10(7-18-8)4-5-15-13-17-11-3-2-9(14)6-12(11)19-13/h2-3,6-7H,4-5H2,1H3,(H,15,17).
What are the key properties of 6-bromo-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-amine?
6-bromo-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-amine has a molecular weight of 354.30 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 106049310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).