2-methyl-5-N-(2,3,4-trifluorophenyl)-1,3-benzothiazole-5,6-diamine

C14H10F3N3S — CID 43450531

IUPAC2-methyl-5-N-(2,3,4-trifluorophenyl)-1,3-benzothiazole-5,6-diamine
SMILESCc1nc2cc(Nc3ccc(F)c(F)c3F)c(N)cc2s1
InChIInChI=1S/C14H10F3N3S/c1-6-19-11-5-10(8(18)4-12(11)21-6)20-9-3-2-7(15)13(16)14(9)17/h2-5,20H,18H2,1H3
InChIKeyLAHMRQASSTVOLB-UHFFFAOYSA-N
MW309.32 g/mol
LogP4.35
Rot. Bonds2

About 2-methyl-5-N-(2,3,4-trifluorophenyl)-1,3-benzothiazole-5,6-diamine

2-methyl-5-N-(2,3,4-trifluorophenyl)-1,3-benzothiazole-5,6-diamine (PubChem CID 43450531) has the molecular formula C14H10F3N3S and a molecular weight of 309.32 g/mol. Its IUPAC name is 2-methyl-5-N-(2,3,4-trifluorophenyl)-1,3-benzothiazole-5,6-diamine.

Molecular Properties

Compound Name2-methyl-5-N-(2,3,4-trifluorophenyl)-1,3-benzothiazole-5,6-diamine
PubChem CID43450531
Molecular FormulaC14H10F3N3S
Molecular Weight309.32 g/mol
Exact Mass309.05
IUPAC Name2-methyl-5-N-(2,3,4-trifluorophenyl)-1,3-benzothiazole-5,6-diamine
SMILESCc1nc2cc(Nc3ccc(F)c(F)c3F)c(N)cc2s1
InChIInChI=1S/C14H10F3N3S/c1-6-19-11-5-10(8(18)4-12(11)21-6)20-9-3-2-7(15)13(16)14(9)17/h2-5,20H,18H2,1H3
InChIKeyLAHMRQASSTVOLB-UHFFFAOYSA-N
XLogP4.35
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-N-(2,3,4-trifluorophenyl)-1,3-benzothiazole-5,6-diamine?
The IUPAC name of 2-methyl-5-N-(2,3,4-trifluorophenyl)-1,3-benzothiazole-5,6-diamine (CID 43450531) is 2-methyl-5-N-(2,3,4-trifluorophenyl)-1,3-benzothiazole-5,6-diamine.
What is the SMILES notation for 2-methyl-5-N-(2,3,4-trifluorophenyl)-1,3-benzothiazole-5,6-diamine?
The canonical SMILES for 2-methyl-5-N-(2,3,4-trifluorophenyl)-1,3-benzothiazole-5,6-diamine is Cc1nc2cc(Nc3ccc(F)c(F)c3F)c(N)cc2s1.
What is the InChIKey of 2-methyl-5-N-(2,3,4-trifluorophenyl)-1,3-benzothiazole-5,6-diamine?
The InChIKey is LAHMRQASSTVOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3S/c1-6-19-11-5-10(8(18)4-12(11)21-6)20-9-3-2-7(15)13(16)14(9)17/h2-5,20H,18H2,1H3.
What are the key properties of 2-methyl-5-N-(2,3,4-trifluorophenyl)-1,3-benzothiazole-5,6-diamine?
2-methyl-5-N-(2,3,4-trifluorophenyl)-1,3-benzothiazole-5,6-diamine has a molecular weight of 309.32 g/mol, XLogP of 4.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-N-(2,3,4-trifluorophenyl)-1,3-benzothiazole-5,6-diamine is sourced from PubChem (CID 43450531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).