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

C14H10BrF2N3S — CID 107608983

IUPAC5-N-(4-bromo-2,5-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
SMILESCc1nc2cc(Nc3cc(F)c(Br)cc3F)c(N)cc2s1
InChIInChI=1S/C14H10BrF2N3S/c1-6-19-13-5-12(10(18)4-14(13)21-6)20-11-3-8(16)7(15)2-9(11)17/h2-5,20H,18H2,1H3
InChIKeyBALWBKYLXGDSIL-UHFFFAOYSA-N
MW370.22 g/mol
LogP4.97
Rot. Bonds2

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

5-N-(4-bromo-2,5-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine (PubChem CID 107608983) has the molecular formula C14H10BrF2N3S and a molecular weight of 370.22 g/mol. Its IUPAC name is 5-N-(4-bromo-2,5-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine.

Molecular Properties

Compound Name5-N-(4-bromo-2,5-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
PubChem CID107608983
Molecular FormulaC14H10BrF2N3S
Molecular Weight370.22 g/mol
Exact Mass368.97
IUPAC Name5-N-(4-bromo-2,5-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
SMILESCc1nc2cc(Nc3cc(F)c(Br)cc3F)c(N)cc2s1
InChIInChI=1S/C14H10BrF2N3S/c1-6-19-13-5-12(10(18)4-14(13)21-6)20-11-3-8(16)7(15)2-9(11)17/h2-5,20H,18H2,1H3
InChIKeyBALWBKYLXGDSIL-UHFFFAOYSA-N
XLogP4.97
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.22
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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
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
4-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-3-bromobenzonitrile
CID 107787232
2-methyl-5-N-(2,4,5-trichlorophenyl)-1,3-benzothiazole-5,6-diamine
CID 43450525
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
5-N-(4-fluoro-3-methoxyphenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 114837142
1-N-(5-bromo-2,4-difluorophenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590831
5-N-(2,6-dichlorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 65468508
2-methyl-1,3-benzothiazole-5,6-diamine
CID 43450604
4-bromo-2-N-(4-bromo-5-fluoro-2-methylphenyl)-5-fluorobenzene-1,2-diamine
CID 116736340

Frequently Asked Questions

What is the IUPAC name of 5-N-(4-bromo-2,5-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine?
The IUPAC name of 5-N-(4-bromo-2,5-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine (CID 107608983) is 5-N-(4-bromo-2,5-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine.
What is the SMILES notation for 5-N-(4-bromo-2,5-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine?
The canonical SMILES for 5-N-(4-bromo-2,5-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine is Cc1nc2cc(Nc3cc(F)c(Br)cc3F)c(N)cc2s1.
What is the InChIKey of 5-N-(4-bromo-2,5-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine?
The InChIKey is BALWBKYLXGDSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF2N3S/c1-6-19-13-5-12(10(18)4-14(13)21-6)20-11-3-8(16)7(15)2-9(11)17/h2-5,20H,18H2,1H3.
What are the key properties of 5-N-(4-bromo-2,5-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine?
5-N-(4-bromo-2,5-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine has a molecular weight of 370.22 g/mol, XLogP of 4.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(4-bromo-2,5-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine is sourced from PubChem (CID 107608983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).