1-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride

C24H28ClN3O2S — CID 68652024

IUPAC1-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride
SMILESCOc1cc(CN2c3ccccc3SC2C(N)CN)ccc1OCc1ccccc1.Cl
InChIInChI=1S/C24H27N3O2S.ClH/c1-28-22-13-18(11-12-21(22)29-16-17-7-3-2-4-8-17)15-27-20-9-5-6-10-23(20)30-24(27)19(26)14-25;/h2-13,19,24H,14-16,25-26H2,1H3;1H
InChIKeyMZSQXOYHYIRTIU-UHFFFAOYSA-N
MW458.03 g/mol
LogP4.42
Rot. Bonds8

About 1-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride

1-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride (PubChem CID 68652024) has the molecular formula C24H28ClN3O2S and a molecular weight of 458.03 g/mol. Its IUPAC name is 1-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound Name1-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride
PubChem CID68652024
Molecular FormulaC24H28ClN3O2S
Molecular Weight458.03 g/mol
Exact Mass457.16
IUPAC Name1-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride
SMILESCOc1cc(CN2c3ccccc3SC2C(N)CN)ccc1OCc1ccccc1.Cl
InChIInChI=1S/C24H27N3O2S.ClH/c1-28-22-13-18(11-12-21(22)29-16-17-7-3-2-4-8-17)15-27-20-9-5-6-10-23(20)30-24(27)19(26)14-25;/h2-13,19,24H,14-16,25-26H2,1H3;1H
InChIKeyMZSQXOYHYIRTIU-UHFFFAOYSA-N
XLogP4.42
TPSA73.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.03
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride?
The IUPAC name of 1-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride (CID 68652024) is 1-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride.
What is the SMILES notation for 1-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride?
The canonical SMILES for 1-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride is COc1cc(CN2c3ccccc3SC2C(N)CN)ccc1OCc1ccccc1.Cl.
What is the InChIKey of 1-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride?
The InChIKey is MZSQXOYHYIRTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S.ClH/c1-28-22-13-18(11-12-21(22)29-16-17-7-3-2-4-8-17)15-27-20-9-5-6-10-23(20)30-24(27)19(26)14-25;/h2-13,19,24H,14-16,25-26H2,1H3;1H.
What are the key properties of 1-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride?
1-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride has a molecular weight of 458.03 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 68652024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).