N'-(1,3-benzothiazol-2-yl)-N-[(4-chlorophenyl)methyl]propane-1,3-diamine

C17H18ClN3S — CID 70687484

IUPACN'-(1,3-benzothiazol-2-yl)-N-[(4-chlorophenyl)methyl]propane-1,3-diamine
SMILESClc1ccc(CNCCCNc2nc3ccccc3s2)cc1
InChIInChI=1S/C17H18ClN3S/c18-14-8-6-13(7-9-14)12-19-10-3-11-20-17-21-15-4-1-2-5-16(15)22-17/h1-2,4-9,19H,3,10-12H2,(H,20,21)
InChIKeyBHYIFUZICOEUFE-UHFFFAOYSA-N
MW331.87 g/mol
LogP4.54
Rot. Bonds7

About N'-(1,3-benzothiazol-2-yl)-N-[(4-chlorophenyl)methyl]propane-1,3-diamine

N'-(1,3-benzothiazol-2-yl)-N-[(4-chlorophenyl)methyl]propane-1,3-diamine (PubChem CID 70687484) has the molecular formula C17H18ClN3S and a molecular weight of 331.87 g/mol. Its IUPAC name is N'-(1,3-benzothiazol-2-yl)-N-[(4-chlorophenyl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-(1,3-benzothiazol-2-yl)-N-[(4-chlorophenyl)methyl]propane-1,3-diamine
PubChem CID70687484
Molecular FormulaC17H18ClN3S
Molecular Weight331.87 g/mol
Exact Mass331.09
IUPAC NameN'-(1,3-benzothiazol-2-yl)-N-[(4-chlorophenyl)methyl]propane-1,3-diamine
SMILESClc1ccc(CNCCCNc2nc3ccccc3s2)cc1
InChIInChI=1S/C17H18ClN3S/c18-14-8-6-13(7-9-14)12-19-10-3-11-20-17-21-15-4-1-2-5-16(15)22-17/h1-2,4-9,19H,3,10-12H2,(H,20,21)
InChIKeyBHYIFUZICOEUFE-UHFFFAOYSA-N
XLogP4.54
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzothiazol-2-yl)-N-[(4-chlorophenyl)methyl]propane-1,3-diamine?
The IUPAC name of N'-(1,3-benzothiazol-2-yl)-N-[(4-chlorophenyl)methyl]propane-1,3-diamine (CID 70687484) is N'-(1,3-benzothiazol-2-yl)-N-[(4-chlorophenyl)methyl]propane-1,3-diamine.
What is the SMILES notation for N'-(1,3-benzothiazol-2-yl)-N-[(4-chlorophenyl)methyl]propane-1,3-diamine?
The canonical SMILES for N'-(1,3-benzothiazol-2-yl)-N-[(4-chlorophenyl)methyl]propane-1,3-diamine is Clc1ccc(CNCCCNc2nc3ccccc3s2)cc1.
What is the InChIKey of N'-(1,3-benzothiazol-2-yl)-N-[(4-chlorophenyl)methyl]propane-1,3-diamine?
The InChIKey is BHYIFUZICOEUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3S/c18-14-8-6-13(7-9-14)12-19-10-3-11-20-17-21-15-4-1-2-5-16(15)22-17/h1-2,4-9,19H,3,10-12H2,(H,20,21).
What are the key properties of N'-(1,3-benzothiazol-2-yl)-N-[(4-chlorophenyl)methyl]propane-1,3-diamine?
N'-(1,3-benzothiazol-2-yl)-N-[(4-chlorophenyl)methyl]propane-1,3-diamine has a molecular weight of 331.87 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzothiazol-2-yl)-N-[(4-chlorophenyl)methyl]propane-1,3-diamine is sourced from PubChem (CID 70687484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).