2-(aminomethyl)-4-chloro-6-[1-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]ethenyl]phenol

C17H13ClF3N3OS — CID 174314138

IUPAC2-(aminomethyl)-4-chloro-6-[1-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]ethenyl]phenol
SMILESC=C(Nc1nc2ccc(C(F)(F)F)cc2s1)c1cc(Cl)cc(CN)c1O
InChIInChI=1S/C17H13ClF3N3OS/c1-8(12-6-11(18)4-9(7-22)15(12)25)23-16-24-13-3-2-10(17(19,20)21)5-14(13)26-16/h2-6,25H,1,7,22H2,(H,23,24)
InChIKeyILHWNSGUZHXKFR-UHFFFAOYSA-N
MW399.83 g/mol
LogP5.22
Rot. Bonds4

About 2-(aminomethyl)-4-chloro-6-[1-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]ethenyl]phenol

2-(aminomethyl)-4-chloro-6-[1-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]ethenyl]phenol (PubChem CID 174314138) has the molecular formula C17H13ClF3N3OS and a molecular weight of 399.83 g/mol. Its IUPAC name is 2-(aminomethyl)-4-chloro-6-[1-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]ethenyl]phenol.

Molecular Properties

Compound Name2-(aminomethyl)-4-chloro-6-[1-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]ethenyl]phenol
PubChem CID174314138
Molecular FormulaC17H13ClF3N3OS
Molecular Weight399.83 g/mol
Exact Mass399.04
IUPAC Name2-(aminomethyl)-4-chloro-6-[1-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]ethenyl]phenol
SMILESC=C(Nc1nc2ccc(C(F)(F)F)cc2s1)c1cc(Cl)cc(CN)c1O
InChIInChI=1S/C17H13ClF3N3OS/c1-8(12-6-11(18)4-9(7-22)15(12)25)23-16-24-13-3-2-10(17(19,20)21)5-14(13)26-16/h2-6,25H,1,7,22H2,(H,23,24)
InChIKeyILHWNSGUZHXKFR-UHFFFAOYSA-N
XLogP5.22
TPSA71.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.83
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-hydroxy-3-(3-methoxypropyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
CID 171074266
5-chloro-2-hydroxy-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzamide
CID 171074581
1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
CID 146255562
1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]thiourea
CID 87468059
1-(2-amino-2-iminoethyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
CID 143516371
5-chloro-N-[6-(difluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxy-3-(2-methoxyethoxymethyl)benzamide
CID 171074595
1-[2-chloro-4-(trifluoromethyl)phenyl]-3-(6-ethyl-1,3-benzothiazol-2-yl)urea
CID 127028892
N-(6-chloro-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide
CID 4099366
1-(4-cyano-2,6-difluorophenyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
CID 146254991
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylprop-2-enamide
CID 108739014
N-(2-phenylethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 82549328
1-(3-cyano-5-fluorophenyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
CID 146242455

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-chloro-6-[1-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]ethenyl]phenol?
The IUPAC name of 2-(aminomethyl)-4-chloro-6-[1-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]ethenyl]phenol (CID 174314138) is 2-(aminomethyl)-4-chloro-6-[1-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]ethenyl]phenol.
What is the SMILES notation for 2-(aminomethyl)-4-chloro-6-[1-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]ethenyl]phenol?
The canonical SMILES for 2-(aminomethyl)-4-chloro-6-[1-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]ethenyl]phenol is C=C(Nc1nc2ccc(C(F)(F)F)cc2s1)c1cc(Cl)cc(CN)c1O.
What is the InChIKey of 2-(aminomethyl)-4-chloro-6-[1-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]ethenyl]phenol?
The InChIKey is ILHWNSGUZHXKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3OS/c1-8(12-6-11(18)4-9(7-22)15(12)25)23-16-24-13-3-2-10(17(19,20)21)5-14(13)26-16/h2-6,25H,1,7,22H2,(H,23,24).
What are the key properties of 2-(aminomethyl)-4-chloro-6-[1-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]ethenyl]phenol?
2-(aminomethyl)-4-chloro-6-[1-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]ethenyl]phenol has a molecular weight of 399.83 g/mol, XLogP of 5.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-chloro-6-[1-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]ethenyl]phenol is sourced from PubChem (CID 174314138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).