N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-fluoro-2-methylsulfanyl-1,3-benzothiazol-7-amine

C16H13Cl2FN2S2 — CID 172596970

IUPACN-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-fluoro-2-methylsulfanyl-1,3-benzothiazol-7-amine
SMILESCSc1nc2ccc(F)c(N[C@H](C)c3ccc(Cl)cc3Cl)c2s1
InChIInChI=1S/C16H13Cl2FN2S2/c1-8(10-4-3-9(17)7-11(10)18)20-14-12(19)5-6-13-15(14)23-16(21-13)22-2/h3-8,20H,1-2H3/t8-/m1/s1
InChIKeyUIXCMEUTNNAEOR-MRVPVSSYSA-N
MW387.33 g/mol
LogP6.64
Rot. Bonds4

About N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-fluoro-2-methylsulfanyl-1,3-benzothiazol-7-amine

N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-fluoro-2-methylsulfanyl-1,3-benzothiazol-7-amine (PubChem CID 172596970) has the molecular formula C16H13Cl2FN2S2 and a molecular weight of 387.33 g/mol. Its IUPAC name is N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-fluoro-2-methylsulfanyl-1,3-benzothiazol-7-amine.

Molecular Properties

Compound NameN-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-fluoro-2-methylsulfanyl-1,3-benzothiazol-7-amine
PubChem CID172596970
Molecular FormulaC16H13Cl2FN2S2
Molecular Weight387.33 g/mol
Exact Mass385.99
IUPAC NameN-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-fluoro-2-methylsulfanyl-1,3-benzothiazol-7-amine
SMILESCSc1nc2ccc(F)c(N[C@H](C)c3ccc(Cl)cc3Cl)c2s1
InChIInChI=1S/C16H13Cl2FN2S2/c1-8(10-4-3-9(17)7-11(10)18)20-14-12(19)5-6-13-15(14)23-16(21-13)22-2/h3-8,20H,1-2H3/t8-/m1/s1
InChIKeyUIXCMEUTNNAEOR-MRVPVSSYSA-N
XLogP6.64
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.33
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-fluoro-2-methylsulfanyl-1,3-benzothiazol-7-amine?
The IUPAC name of N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-fluoro-2-methylsulfanyl-1,3-benzothiazol-7-amine (CID 172596970) is N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-fluoro-2-methylsulfanyl-1,3-benzothiazol-7-amine.
What is the SMILES notation for N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-fluoro-2-methylsulfanyl-1,3-benzothiazol-7-amine?
The canonical SMILES for N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-fluoro-2-methylsulfanyl-1,3-benzothiazol-7-amine is CSc1nc2ccc(F)c(N[C@H](C)c3ccc(Cl)cc3Cl)c2s1.
What is the InChIKey of N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-fluoro-2-methylsulfanyl-1,3-benzothiazol-7-amine?
The InChIKey is UIXCMEUTNNAEOR-MRVPVSSYSA-N. The full InChI is InChI=1S/C16H13Cl2FN2S2/c1-8(10-4-3-9(17)7-11(10)18)20-14-12(19)5-6-13-15(14)23-16(21-13)22-2/h3-8,20H,1-2H3/t8-/m1/s1.
What are the key properties of N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-fluoro-2-methylsulfanyl-1,3-benzothiazol-7-amine?
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-fluoro-2-methylsulfanyl-1,3-benzothiazol-7-amine has a molecular weight of 387.33 g/mol, XLogP of 6.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-fluoro-2-methylsulfanyl-1,3-benzothiazol-7-amine is sourced from PubChem (CID 172596970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).