5-chloro-N-[(3,4,5-trifluorophenyl)methyl]-1,3-benzothiazol-4-amine

C14H8ClF3N2S — CID 63051536

IUPAC5-chloro-N-[(3,4,5-trifluorophenyl)methyl]-1,3-benzothiazol-4-amine
SMILESFc1cc(CNc2c(Cl)ccc3scnc23)cc(F)c1F
InChIInChI=1S/C14H8ClF3N2S/c15-8-1-2-11-14(20-6-21-11)13(8)19-5-7-3-9(16)12(18)10(17)4-7/h1-4,6,19H,5H2
InChIKeyYZQNSQRZLLTETM-UHFFFAOYSA-N
MW328.75 g/mol
LogP4.98
Rot. Bonds3

About 5-chloro-N-[(3,4,5-trifluorophenyl)methyl]-1,3-benzothiazol-4-amine

5-chloro-N-[(3,4,5-trifluorophenyl)methyl]-1,3-benzothiazol-4-amine (PubChem CID 63051536) has the molecular formula C14H8ClF3N2S and a molecular weight of 328.75 g/mol. Its IUPAC name is 5-chloro-N-[(3,4,5-trifluorophenyl)methyl]-1,3-benzothiazol-4-amine.

Molecular Properties

Compound Name5-chloro-N-[(3,4,5-trifluorophenyl)methyl]-1,3-benzothiazol-4-amine
PubChem CID63051536
Molecular FormulaC14H8ClF3N2S
Molecular Weight328.75 g/mol
Exact Mass328.00
IUPAC Name5-chloro-N-[(3,4,5-trifluorophenyl)methyl]-1,3-benzothiazol-4-amine
SMILESFc1cc(CNc2c(Cl)ccc3scnc23)cc(F)c1F
InChIInChI=1S/C14H8ClF3N2S/c15-8-1-2-11-14(20-6-21-11)13(8)19-5-7-3-9(16)12(18)10(17)4-7/h1-4,6,19H,5H2
InChIKeyYZQNSQRZLLTETM-UHFFFAOYSA-N
XLogP4.98
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.75
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[(3,4-dichlorophenyl)methyl]-1,3-benzothiazol-4-amine
CID 43674738
5-chloro-N-[(3,5-dimethylphenyl)methyl]-1,3-benzothiazol-4-amine
CID 63427985
5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-1,3-benzothiazol-4-amine
CID 106816279
N-[(4-bromo-3-methylphenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine
CID 66473596
5-chloro-N-[(2,4,6-trimethylphenyl)methyl]-1,3-benzothiazol-4-amine
CID 43674748
5-chloro-N-[(3-nitrophenyl)methyl]-1,3-benzothiazol-4-amine
CID 43674697
5-chloro-N-(1,3-thiazol-4-ylmethyl)-1,3-benzothiazol-4-amine
CID 61171394
4-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-2-methoxyphenol
CID 43674733
N-[(2-bromophenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine
CID 43674813
5-chloro-N-[(2,3-dichlorophenyl)methyl]-1,3-benzothiazol-4-amine
CID 43674721
5-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-1,3-benzothiazol-4-amine
CID 63428032
N-[(3-aminothiophen-2-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine
CID 66385331

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3,4,5-trifluorophenyl)methyl]-1,3-benzothiazol-4-amine?
The IUPAC name of 5-chloro-N-[(3,4,5-trifluorophenyl)methyl]-1,3-benzothiazol-4-amine (CID 63051536) is 5-chloro-N-[(3,4,5-trifluorophenyl)methyl]-1,3-benzothiazol-4-amine.
What is the SMILES notation for 5-chloro-N-[(3,4,5-trifluorophenyl)methyl]-1,3-benzothiazol-4-amine?
The canonical SMILES for 5-chloro-N-[(3,4,5-trifluorophenyl)methyl]-1,3-benzothiazol-4-amine is Fc1cc(CNc2c(Cl)ccc3scnc23)cc(F)c1F.
What is the InChIKey of 5-chloro-N-[(3,4,5-trifluorophenyl)methyl]-1,3-benzothiazol-4-amine?
The InChIKey is YZQNSQRZLLTETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF3N2S/c15-8-1-2-11-14(20-6-21-11)13(8)19-5-7-3-9(16)12(18)10(17)4-7/h1-4,6,19H,5H2.
What are the key properties of 5-chloro-N-[(3,4,5-trifluorophenyl)methyl]-1,3-benzothiazol-4-amine?
5-chloro-N-[(3,4,5-trifluorophenyl)methyl]-1,3-benzothiazol-4-amine has a molecular weight of 328.75 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3,4,5-trifluorophenyl)methyl]-1,3-benzothiazol-4-amine is sourced from PubChem (CID 63051536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).