N,N'-bis(1,3-benzothiazol-2-yl)ethane-1,2-diamine

C16H14N4S2 — CID 14941180

IUPACN,N'-bis(1,3-benzothiazol-2-yl)ethane-1,2-diamine
SMILESc1ccc2sc(NCCNc3nc4ccccc4s3)nc2c1
InChIInChI=1S/C16H14N4S2/c1-3-7-13-11(5-1)19-15(21-13)17-9-10-18-16-20-12-6-2-4-8-14(12)22-16/h1-8H,9-10H2,(H,17,19)(H,18,20)
InChIKeyODRFRKPMQAHIKX-UHFFFAOYSA-N
MW326.45 g/mol
LogP4.43
Rot. Bonds5

About N,N'-bis(1,3-benzothiazol-2-yl)ethane-1,2-diamine

N,N'-bis(1,3-benzothiazol-2-yl)ethane-1,2-diamine (PubChem CID 14941180) has the molecular formula C16H14N4S2 and a molecular weight of 326.45 g/mol. Its IUPAC name is N,N'-bis(1,3-benzothiazol-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-bis(1,3-benzothiazol-2-yl)ethane-1,2-diamine
PubChem CID14941180
Molecular FormulaC16H14N4S2
Molecular Weight326.45 g/mol
Exact Mass326.07
IUPAC NameN,N'-bis(1,3-benzothiazol-2-yl)ethane-1,2-diamine
SMILESc1ccc2sc(NCCNc3nc4ccccc4s3)nc2c1
InChIInChI=1S/C16H14N4S2/c1-3-7-13-11(5-1)19-15(21-13)17-9-10-18-16-20-12-6-2-4-8-14(12)22-16/h1-8H,9-10H2,(H,17,19)(H,18,20)
InChIKeyODRFRKPMQAHIKX-UHFFFAOYSA-N
XLogP4.43
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N,N'-bis(1,3-benzothiazol-2-yl)ethane-1,2-diamine 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

Benzthiazuron
CID 16007
2-Piperazin-1-yl-1,3-benzothiazole
CID 592122
N-(4-fluorophenyl)-1,3-benzothiazol-2-amine
CID 2360905
2-Guanidinobenzothiazole
CID 17415
N-Methylbenzothiazol-2-amine
CID 28160
1,3-Bis(benzothiazol-2-ylthiomethyl)urea
CID 66766
Anilinobenzothiazole
CID 230981
Bentaluron
CID 4408229
1-(1,3-Benzothiazol-2-yl)-3-phenylurea
CID 726342
N-2-Benzothiazolyl-N'-butylurea
CID 99178
FR117016
CID 447339
1,3-Benzothiazol-2-amine, 6-fluoro-N-[4-(2-pyridinyl)-2-thiazolyl]-
CID 7086352

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(1,3-benzothiazol-2-yl)ethane-1,2-diamine?
The IUPAC name of N,N'-bis(1,3-benzothiazol-2-yl)ethane-1,2-diamine (CID 14941180) is N,N'-bis(1,3-benzothiazol-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N,N'-bis(1,3-benzothiazol-2-yl)ethane-1,2-diamine?
The canonical SMILES for N,N'-bis(1,3-benzothiazol-2-yl)ethane-1,2-diamine is c1ccc2sc(NCCNc3nc4ccccc4s3)nc2c1.
What is the InChIKey of N,N'-bis(1,3-benzothiazol-2-yl)ethane-1,2-diamine?
The InChIKey is ODRFRKPMQAHIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4S2/c1-3-7-13-11(5-1)19-15(21-13)17-9-10-18-16-20-12-6-2-4-8-14(12)22-16/h1-8H,9-10H2,(H,17,19)(H,18,20).
What are the key properties of N,N'-bis(1,3-benzothiazol-2-yl)ethane-1,2-diamine?
N,N'-bis(1,3-benzothiazol-2-yl)ethane-1,2-diamine has a molecular weight of 326.45 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(1,3-benzothiazol-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 14941180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).