N-(3-chloro-4-fluorophenyl)-N,2-dimethyl-1,3-benzothiazol-5-amine

C15H12ClFN2S — CID 175417354

IUPACN-(3-chloro-4-fluorophenyl)-N,2-dimethyl-1,3-benzothiazol-5-amine
SMILESCc1nc2cc(N(C)c3ccc(F)c(Cl)c3)ccc2s1
InChIInChI=1S/C15H12ClFN2S/c1-9-18-14-8-11(4-6-15(14)20-9)19(2)10-3-5-13(17)12(16)7-10/h3-8H,1-2H3
InChIKeyWWXAMTWMEKDVIA-UHFFFAOYSA-N
MW306.79 g/mol
LogP5.17
Rot. Bonds2

About N-(3-chloro-4-fluorophenyl)-N,2-dimethyl-1,3-benzothiazol-5-amine

N-(3-chloro-4-fluorophenyl)-N,2-dimethyl-1,3-benzothiazol-5-amine (PubChem CID 175417354) has the molecular formula C15H12ClFN2S and a molecular weight of 306.79 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-N,2-dimethyl-1,3-benzothiazol-5-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-N,2-dimethyl-1,3-benzothiazol-5-amine
PubChem CID175417354
Molecular FormulaC15H12ClFN2S
Molecular Weight306.79 g/mol
Exact Mass306.04
IUPAC NameN-(3-chloro-4-fluorophenyl)-N,2-dimethyl-1,3-benzothiazol-5-amine
SMILESCc1nc2cc(N(C)c3ccc(F)c(Cl)c3)ccc2s1
InChIInChI=1S/C15H12ClFN2S/c1-9-18-14-8-11(4-6-15(14)20-9)19(2)10-3-5-13(17)12(16)7-10/h3-8H,1-2H3
InChIKeyWWXAMTWMEKDVIA-UHFFFAOYSA-N
XLogP5.17
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.79
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-N,2-dimethyl-1,3-benzothiazol-5-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-N,2-dimethyl-1,3-benzothiazol-5-amine (CID 175417354) is N-(3-chloro-4-fluorophenyl)-N,2-dimethyl-1,3-benzothiazol-5-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-N,2-dimethyl-1,3-benzothiazol-5-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-N,2-dimethyl-1,3-benzothiazol-5-amine is Cc1nc2cc(N(C)c3ccc(F)c(Cl)c3)ccc2s1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-N,2-dimethyl-1,3-benzothiazol-5-amine?
The InChIKey is WWXAMTWMEKDVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2S/c1-9-18-14-8-11(4-6-15(14)20-9)19(2)10-3-5-13(17)12(16)7-10/h3-8H,1-2H3.
What are the key properties of N-(3-chloro-4-fluorophenyl)-N,2-dimethyl-1,3-benzothiazol-5-amine?
N-(3-chloro-4-fluorophenyl)-N,2-dimethyl-1,3-benzothiazol-5-amine has a molecular weight of 306.79 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-N,2-dimethyl-1,3-benzothiazol-5-amine is sourced from PubChem (CID 175417354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).