1-N-(1,3-benzothiazol-6-yl)-5-chloro-6-fluorobenzene-1,2,4-triamine

C13H10ClFN4S — CID 107802827

IUPAC1-N-(1,3-benzothiazol-6-yl)-5-chloro-6-fluorobenzene-1,2,4-triamine
SMILESNc1cc(N)c(Nc2ccc3ncsc3c2)c(F)c1Cl
InChIInChI=1S/C13H10ClFN4S/c14-11-7(16)4-8(17)13(12(11)15)19-6-1-2-9-10(3-6)20-5-18-9/h1-5,19H,16-17H2
InChIKeyQTSNRRMMMDGOLU-UHFFFAOYSA-N
MW308.77 g/mol
LogP4.00
Rot. Bonds2

About 1-N-(1,3-benzothiazol-6-yl)-5-chloro-6-fluorobenzene-1,2,4-triamine

1-N-(1,3-benzothiazol-6-yl)-5-chloro-6-fluorobenzene-1,2,4-triamine (PubChem CID 107802827) has the molecular formula C13H10ClFN4S and a molecular weight of 308.77 g/mol. Its IUPAC name is 1-N-(1,3-benzothiazol-6-yl)-5-chloro-6-fluorobenzene-1,2,4-triamine.

Molecular Properties

Compound Name1-N-(1,3-benzothiazol-6-yl)-5-chloro-6-fluorobenzene-1,2,4-triamine
PubChem CID107802827
Molecular FormulaC13H10ClFN4S
Molecular Weight308.77 g/mol
Exact Mass308.03
IUPAC Name1-N-(1,3-benzothiazol-6-yl)-5-chloro-6-fluorobenzene-1,2,4-triamine
SMILESNc1cc(N)c(Nc2ccc3ncsc3c2)c(F)c1Cl
InChIInChI=1S/C13H10ClFN4S/c14-11-7(16)4-8(17)13(12(11)15)19-6-1-2-9-10(3-6)20-5-18-9/h1-5,19H,16-17H2
InChIKeyQTSNRRMMMDGOLU-UHFFFAOYSA-N
XLogP4.00
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-N-(1,3-benzothiazol-6-yl)-4,5-dichlorobenzene-1,2-diamine
CID 107802808
2-N-(1,3-benzothiazol-6-yl)-4-fluorobenzene-1,2-diamine
CID 107802777
5-chloro-1-N-(4-chloro-3-fluorophenyl)-6-fluorobenzene-1,2,4-triamine
CID 103552819
1-N-(1,3-benzothiazol-6-yl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 107802771
2-N-(1,3-benzothiazol-6-yl)-4-fluoro-5-iodobenzene-1,2-diamine
CID 107802835
1-N-(1,3-benzothiazol-6-yl)benzene-1,2,4-triamine
CID 12685915
2-N-(1,3-benzothiazol-6-yl)-6-chloro-1,3,5-triazine-2,4-diamine
CID 107801949
1-N-(1,3-benzothiazol-6-yl)-3-fluorobenzene-1,2-diamine
CID 107802773
2-N-(1,3-benzothiazol-6-yl)-6-methylpyridine-2,5-diamine
CID 107802793
4-(4,6-diamino-3-chloro-2-fluoroanilino)benzene-1,2-dicarbonitrile
CID 107787150
2-N-(1,3-benzothiazol-6-yl)-3-methylpyridine-2,5-diamine
CID 107802776
4-(1,3-benzothiazol-6-ylamino)-3,5-difluorobenzoic acid
CID 107805858

Frequently Asked Questions

What is the IUPAC name of 1-N-(1,3-benzothiazol-6-yl)-5-chloro-6-fluorobenzene-1,2,4-triamine?
The IUPAC name of 1-N-(1,3-benzothiazol-6-yl)-5-chloro-6-fluorobenzene-1,2,4-triamine (CID 107802827) is 1-N-(1,3-benzothiazol-6-yl)-5-chloro-6-fluorobenzene-1,2,4-triamine.
What is the SMILES notation for 1-N-(1,3-benzothiazol-6-yl)-5-chloro-6-fluorobenzene-1,2,4-triamine?
The canonical SMILES for 1-N-(1,3-benzothiazol-6-yl)-5-chloro-6-fluorobenzene-1,2,4-triamine is Nc1cc(N)c(Nc2ccc3ncsc3c2)c(F)c1Cl.
What is the InChIKey of 1-N-(1,3-benzothiazol-6-yl)-5-chloro-6-fluorobenzene-1,2,4-triamine?
The InChIKey is QTSNRRMMMDGOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN4S/c14-11-7(16)4-8(17)13(12(11)15)19-6-1-2-9-10(3-6)20-5-18-9/h1-5,19H,16-17H2.
What are the key properties of 1-N-(1,3-benzothiazol-6-yl)-5-chloro-6-fluorobenzene-1,2,4-triamine?
1-N-(1,3-benzothiazol-6-yl)-5-chloro-6-fluorobenzene-1,2,4-triamine has a molecular weight of 308.77 g/mol, XLogP of 4.00, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1,3-benzothiazol-6-yl)-5-chloro-6-fluorobenzene-1,2,4-triamine is sourced from PubChem (CID 107802827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).