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

C15H14FN3OS — CID 114837142

IUPAC5-N-(4-fluoro-3-methoxyphenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
SMILESCOc1cc(Nc2cc3nc(C)sc3cc2N)ccc1F
InChIInChI=1S/C15H14FN3OS/c1-8-18-13-7-12(11(17)6-15(13)21-8)19-9-3-4-10(16)14(5-9)20-2/h3-7,19H,17H2,1-2H3
InChIKeyPOHLTRBDDLYVDU-UHFFFAOYSA-N
MW303.36 g/mol
LogP4.08
Rot. Bonds3

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

5-N-(4-fluoro-3-methoxyphenyl)-2-methyl-1,3-benzothiazole-5,6-diamine (PubChem CID 114837142) has the molecular formula C15H14FN3OS and a molecular weight of 303.36 g/mol. Its IUPAC name is 5-N-(4-fluoro-3-methoxyphenyl)-2-methyl-1,3-benzothiazole-5,6-diamine.

Molecular Properties

Compound Name5-N-(4-fluoro-3-methoxyphenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
PubChem CID114837142
Molecular FormulaC15H14FN3OS
Molecular Weight303.36 g/mol
Exact Mass303.08
IUPAC Name5-N-(4-fluoro-3-methoxyphenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
SMILESCOc1cc(Nc2cc3nc(C)sc3cc2N)ccc1F
InChIInChI=1S/C15H14FN3OS/c1-8-18-13-7-12(11(17)6-15(13)21-8)19-9-3-4-10(16)14(5-9)20-2/h3-7,19H,17H2,1-2H3
InChIKeyPOHLTRBDDLYVDU-UHFFFAOYSA-N
XLogP4.08
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-N-(3-bromo-4-fluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 104775598
4-chloro-5-fluoro-1-N-(4-fluoro-3-methoxyphenyl)benzene-1,2-diamine
CID 114837240
5-N-(4-fluoro-2-methylphenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 43450580
5-N-(4-bromo-2,5-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 107608983
1-N-(4-fluoro-3-methoxyphenyl)-4-methoxybenzene-1,2-diamine
CID 114837167
2-N-(4-fluoro-3-methoxyphenyl)-4-methoxybenzene-1,2-diamine
CID 114837286
3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]benzonitrile
CID 43450566
1-N-(3,4-difluorophenyl)-4-fluoro-5-methoxybenzene-1,2-diamine
CID 63598167
5-N-(2-chloro-4,6-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 83072875
5-N-(3-chloro-2-fluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 43450598
5-N-(2,5-dimethylphenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 43450560
2-N-(4-fluoro-3-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
CID 91334398

Frequently Asked Questions

What is the IUPAC name of 5-N-(4-fluoro-3-methoxyphenyl)-2-methyl-1,3-benzothiazole-5,6-diamine?
The IUPAC name of 5-N-(4-fluoro-3-methoxyphenyl)-2-methyl-1,3-benzothiazole-5,6-diamine (CID 114837142) is 5-N-(4-fluoro-3-methoxyphenyl)-2-methyl-1,3-benzothiazole-5,6-diamine.
What is the SMILES notation for 5-N-(4-fluoro-3-methoxyphenyl)-2-methyl-1,3-benzothiazole-5,6-diamine?
The canonical SMILES for 5-N-(4-fluoro-3-methoxyphenyl)-2-methyl-1,3-benzothiazole-5,6-diamine is COc1cc(Nc2cc3nc(C)sc3cc2N)ccc1F.
What is the InChIKey of 5-N-(4-fluoro-3-methoxyphenyl)-2-methyl-1,3-benzothiazole-5,6-diamine?
The InChIKey is POHLTRBDDLYVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3OS/c1-8-18-13-7-12(11(17)6-15(13)21-8)19-9-3-4-10(16)14(5-9)20-2/h3-7,19H,17H2,1-2H3.
What are the key properties of 5-N-(4-fluoro-3-methoxyphenyl)-2-methyl-1,3-benzothiazole-5,6-diamine?
5-N-(4-fluoro-3-methoxyphenyl)-2-methyl-1,3-benzothiazole-5,6-diamine has a molecular weight of 303.36 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(4-fluoro-3-methoxyphenyl)-2-methyl-1,3-benzothiazole-5,6-diamine is sourced from PubChem (CID 114837142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).