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

C14H11ClFN3S — CID 43450598

IUPAC5-N-(3-chloro-2-fluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
SMILESCc1nc2cc(Nc3cccc(Cl)c3F)c(N)cc2s1
InChIInChI=1S/C14H11ClFN3S/c1-7-18-12-6-11(9(17)5-13(12)20-7)19-10-4-2-3-8(15)14(10)16/h2-6,19H,17H2,1H3
InChIKeyHZAQCBXBAIAYGV-UHFFFAOYSA-N
MW307.78 g/mol
LogP4.72
Rot. Bonds2

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

5-N-(3-chloro-2-fluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine (PubChem CID 43450598) has the molecular formula C14H11ClFN3S and a molecular weight of 307.78 g/mol. Its IUPAC name is 5-N-(3-chloro-2-fluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine.

Molecular Properties

Compound Name5-N-(3-chloro-2-fluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
PubChem CID43450598
Molecular FormulaC14H11ClFN3S
Molecular Weight307.78 g/mol
Exact Mass307.03
IUPAC Name5-N-(3-chloro-2-fluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
SMILESCc1nc2cc(Nc3cccc(Cl)c3F)c(N)cc2s1
InChIInChI=1S/C14H11ClFN3S/c1-7-18-12-6-11(9(17)5-13(12)20-7)19-10-4-2-3-8(15)14(10)16/h2-6,19H,17H2,1H3
InChIKeyHZAQCBXBAIAYGV-UHFFFAOYSA-N
XLogP4.72
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-N-(2,6-dichlorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 65468508
2-methyl-5-N-(2,4,5-trichlorophenyl)-1,3-benzothiazole-5,6-diamine
CID 43450525
5-N-(4-fluoro-2-methylphenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 43450580
5-N-(2-chloro-4,6-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 83072875
5-N-(2,5-dimethylphenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 43450560
5-N-(4-bromo-2,5-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 107608983
5-N-(3-bromo-4-fluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 104775598
5-N-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-1,3-benzothiazole-5,6-diamine
CID 62538245
3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]benzonitrile
CID 43450566
3-N-(3-chloro-2-fluorophenyl)-2-methylbenzene-1,3-diamine
CID 55147951
5-N-(4-fluoro-3-methoxyphenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 114837142
2-methyl-1,3-benzothiazole-5,6-diamine
CID 43450604

Frequently Asked Questions

What is the IUPAC name of 5-N-(3-chloro-2-fluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine?
The IUPAC name of 5-N-(3-chloro-2-fluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine (CID 43450598) is 5-N-(3-chloro-2-fluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine.
What is the SMILES notation for 5-N-(3-chloro-2-fluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine?
The canonical SMILES for 5-N-(3-chloro-2-fluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine is Cc1nc2cc(Nc3cccc(Cl)c3F)c(N)cc2s1.
What is the InChIKey of 5-N-(3-chloro-2-fluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine?
The InChIKey is HZAQCBXBAIAYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN3S/c1-7-18-12-6-11(9(17)5-13(12)20-7)19-10-4-2-3-8(15)14(10)16/h2-6,19H,17H2,1H3.
What are the key properties of 5-N-(3-chloro-2-fluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine?
5-N-(3-chloro-2-fluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine has a molecular weight of 307.78 g/mol, XLogP of 4.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3-chloro-2-fluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine is sourced from PubChem (CID 43450598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).