1-[3-[(4-phenylmethoxyphenyl)methyl]-5-(trifluoromethyl)-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride

C24H25ClF3N3OS — CID 68658386

IUPAC1-[3-[(4-phenylmethoxyphenyl)methyl]-5-(trifluoromethyl)-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride
SMILESCl.NCC(N)C1Sc2ccc(C(F)(F)F)cc2N1Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H24F3N3OS.ClH/c25-24(26,27)18-8-11-22-21(12-18)30(23(32-22)20(29)13-28)14-16-6-9-19(10-7-16)31-15-17-4-2-1-3-5-17;/h1-12,20,23H,13-15,28-29H2;1H
InChIKeyYJZMXCAUKJAQPH-UHFFFAOYSA-N
MW496.00 g/mol
LogP5.43
Rot. Bonds7

About 1-[3-[(4-phenylmethoxyphenyl)methyl]-5-(trifluoromethyl)-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride

1-[3-[(4-phenylmethoxyphenyl)methyl]-5-(trifluoromethyl)-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride (PubChem CID 68658386) has the molecular formula C24H25ClF3N3OS and a molecular weight of 496.00 g/mol. Its IUPAC name is 1-[3-[(4-phenylmethoxyphenyl)methyl]-5-(trifluoromethyl)-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound Name1-[3-[(4-phenylmethoxyphenyl)methyl]-5-(trifluoromethyl)-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride
PubChem CID68658386
Molecular FormulaC24H25ClF3N3OS
Molecular Weight496.00 g/mol
Exact Mass495.14
IUPAC Name1-[3-[(4-phenylmethoxyphenyl)methyl]-5-(trifluoromethyl)-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride
SMILESCl.NCC(N)C1Sc2ccc(C(F)(F)F)cc2N1Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H24F3N3OS.ClH/c25-24(26,27)18-8-11-22-21(12-18)30(23(32-22)20(29)13-28)14-16-6-9-19(10-7-16)31-15-17-4-2-1-3-5-17;/h1-12,20,23H,13-15,28-29H2;1H
InChIKeyYJZMXCAUKJAQPH-UHFFFAOYSA-N
XLogP5.43
TPSA64.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.00
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-phenylmethoxyphenyl)methyl]-5-(trifluoromethyl)-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride?
The IUPAC name of 1-[3-[(4-phenylmethoxyphenyl)methyl]-5-(trifluoromethyl)-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride (CID 68658386) is 1-[3-[(4-phenylmethoxyphenyl)methyl]-5-(trifluoromethyl)-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride.
What is the SMILES notation for 1-[3-[(4-phenylmethoxyphenyl)methyl]-5-(trifluoromethyl)-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride?
The canonical SMILES for 1-[3-[(4-phenylmethoxyphenyl)methyl]-5-(trifluoromethyl)-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride is Cl.NCC(N)C1Sc2ccc(C(F)(F)F)cc2N1Cc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-[3-[(4-phenylmethoxyphenyl)methyl]-5-(trifluoromethyl)-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride?
The InChIKey is YJZMXCAUKJAQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3OS.ClH/c25-24(26,27)18-8-11-22-21(12-18)30(23(32-22)20(29)13-28)14-16-6-9-19(10-7-16)31-15-17-4-2-1-3-5-17;/h1-12,20,23H,13-15,28-29H2;1H.
What are the key properties of 1-[3-[(4-phenylmethoxyphenyl)methyl]-5-(trifluoromethyl)-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride?
1-[3-[(4-phenylmethoxyphenyl)methyl]-5-(trifluoromethyl)-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride has a molecular weight of 496.00 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-phenylmethoxyphenyl)methyl]-5-(trifluoromethyl)-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 68658386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).