N-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-benzothiazol-2-amine

C12H6ClF3N4S — CID 175858894

IUPACN-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-benzothiazol-2-amine
SMILESFC(F)(F)c1cnc(Cl)nc1Nc1nc2ccccc2s1
InChIInChI=1S/C12H6ClF3N4S/c13-10-17-5-6(12(14,15)16)9(19-10)20-11-18-7-3-1-2-4-8(7)21-11/h1-5H,(H,17,18,19,20)
InChIKeyVPFFJZHRMULHRZ-UHFFFAOYSA-N
MW330.72 g/mol
LogP4.50
Rot. Bonds2

About N-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-benzothiazol-2-amine

N-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-benzothiazol-2-amine (PubChem CID 175858894) has the molecular formula C12H6ClF3N4S and a molecular weight of 330.72 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-benzothiazol-2-amine
PubChem CID175858894
Molecular FormulaC12H6ClF3N4S
Molecular Weight330.72 g/mol
Exact Mass330.00
IUPAC NameN-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-benzothiazol-2-amine
SMILESFC(F)(F)c1cnc(Cl)nc1Nc1nc2ccccc2s1
InChIInChI=1S/C12H6ClF3N4S/c13-10-17-5-6(12(14,15)16)9(19-10)20-11-18-7-3-1-2-4-8(7)21-11/h1-5H,(H,17,18,19,20)
InChIKeyVPFFJZHRMULHRZ-UHFFFAOYSA-N
XLogP4.50
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.72
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]quinolin-3-amine
CID 175858931
4-N-(1,3-benzothiazol-2-yl)-2-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 175858793
4-N-(1,3-benzothiazol-2-yl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23484201
[2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]carbamic acid
CID 90330798
N-(3-bromophenyl)-2-chloro-5-(trifluoromethyl)pyrimidin-4-amine
CID 88951843
2-chloro-N-(3,4-difluorophenyl)-5-(trifluoromethyl)pyrimidin-4-amine
CID 145420271
N-pyrimidin-2-yl-1,3-benzothiazol-2-amine
CID 25239704
N-(3-bromo-2-pyridinyl)-1,3-benzothiazol-2-amine
CID 61375649
2,5-dichloro-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 79632372
2-chloro-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidin-4-amine
CID 58255169
N-(3-chloro-2-fluorophenyl)-1,3-benzothiazol-2-amine
CID 28832810
6-chloro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-amine
CID 53414955

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-benzothiazol-2-amine (CID 175858894) is N-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-benzothiazol-2-amine is FC(F)(F)c1cnc(Cl)nc1Nc1nc2ccccc2s1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-benzothiazol-2-amine?
The InChIKey is VPFFJZHRMULHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF3N4S/c13-10-17-5-6(12(14,15)16)9(19-10)20-11-18-7-3-1-2-4-8(7)21-11/h1-5H,(H,17,18,19,20).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-benzothiazol-2-amine?
N-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-benzothiazol-2-amine has a molecular weight of 330.72 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 175858894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).