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

C14H10ClF2N3S — CID 83072875

IUPAC5-N-(2-chloro-4,6-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
SMILESCc1nc2cc(Nc3c(F)cc(F)cc3Cl)c(N)cc2s1
InChIInChI=1S/C14H10ClF2N3S/c1-6-19-12-5-11(10(18)4-13(12)21-6)20-14-8(15)2-7(16)3-9(14)17/h2-5,20H,18H2,1H3
InChIKeyZWSWHLHNVMVODP-UHFFFAOYSA-N
MW325.77 g/mol
LogP4.86
Rot. Bonds2

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

5-N-(2-chloro-4,6-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine (PubChem CID 83072875) has the molecular formula C14H10ClF2N3S and a molecular weight of 325.77 g/mol. Its IUPAC name is 5-N-(2-chloro-4,6-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine.

Molecular Properties

Compound Name5-N-(2-chloro-4,6-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
PubChem CID83072875
Molecular FormulaC14H10ClF2N3S
Molecular Weight325.77 g/mol
Exact Mass325.03
IUPAC Name5-N-(2-chloro-4,6-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
SMILESCc1nc2cc(Nc3c(F)cc(F)cc3Cl)c(N)cc2s1
InChIInChI=1S/C14H10ClF2N3S/c1-6-19-12-5-11(10(18)4-13(12)21-6)20-14-8(15)2-7(16)3-9(14)17/h2-5,20H,18H2,1H3
InChIKeyZWSWHLHNVMVODP-UHFFFAOYSA-N
XLogP4.86
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.77
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-N-(2-chloro-4,6-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine?
The IUPAC name of 5-N-(2-chloro-4,6-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine (CID 83072875) is 5-N-(2-chloro-4,6-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine.
What is the SMILES notation for 5-N-(2-chloro-4,6-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine?
The canonical SMILES for 5-N-(2-chloro-4,6-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine is Cc1nc2cc(Nc3c(F)cc(F)cc3Cl)c(N)cc2s1.
What is the InChIKey of 5-N-(2-chloro-4,6-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine?
The InChIKey is ZWSWHLHNVMVODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF2N3S/c1-6-19-12-5-11(10(18)4-13(12)21-6)20-14-8(15)2-7(16)3-9(14)17/h2-5,20H,18H2,1H3.
What are the key properties of 5-N-(2-chloro-4,6-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine?
5-N-(2-chloro-4,6-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine has a molecular weight of 325.77 g/mol, XLogP of 4.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2-chloro-4,6-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine is sourced from PubChem (CID 83072875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).