2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-amine

C14H10ClFN2S2 — CID 103049424

IUPAC2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(SCc3cc(Cl)ccc3F)sc2c1
InChIInChI=1S/C14H10ClFN2S2/c15-9-1-3-11(16)8(5-9)7-19-14-18-12-4-2-10(17)6-13(12)20-14/h1-6H,7,17H2
InChIKeyWNJYFCNCFGOTIW-UHFFFAOYSA-N
MW324.83 g/mol
LogP4.96
Rot. Bonds3

About 2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-amine

2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-amine (PubChem CID 103049424) has the molecular formula C14H10ClFN2S2 and a molecular weight of 324.83 g/mol. Its IUPAC name is 2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-amine
PubChem CID103049424
Molecular FormulaC14H10ClFN2S2
Molecular Weight324.83 g/mol
Exact Mass324.00
IUPAC Name2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(SCc3cc(Cl)ccc3F)sc2c1
InChIInChI=1S/C14H10ClFN2S2/c15-9-1-3-11(16)8(5-9)7-19-14-18-12-4-2-10(17)6-13(12)20-14/h1-6H,7,17H2
InChIKeyWNJYFCNCFGOTIW-UHFFFAOYSA-N
XLogP4.96
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-chloroaniline
CID 62101103
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile
CID 61359229
[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-fluorophenyl]methanamine
CID 43530097
2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 103049426
2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3-benzothiazol-6-amine
CID 134085524
2-butylsulfanyl-1,3-benzothiazol-6-amine
CID 3101507
4-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzoic acid
CID 2880608
methyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 760825
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-4-chlorobenzonitrile
CID 63081948
3-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid
CID 57063491
2-N-(4-chloro-2-fluorophenyl)-1,3-benzothiazole-2,6-diamine
CID 55185596
5-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]pentanamide
CID 114281764

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-amine?
The IUPAC name of 2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-amine (CID 103049424) is 2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-amine is Nc1ccc2nc(SCc3cc(Cl)ccc3F)sc2c1.
What is the InChIKey of 2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-amine?
The InChIKey is WNJYFCNCFGOTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2S2/c15-9-1-3-11(16)8(5-9)7-19-14-18-12-4-2-10(17)6-13(12)20-14/h1-6H,7,17H2.
What are the key properties of 2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-amine?
2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-amine has a molecular weight of 324.83 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 103049424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).