N-[3,5-bis(trifluoromethyl)phenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine

C19H14F6N2O2S — CID 58911036

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine
SMILESCOc1ccc(-c2csc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1OC
InChIInChI=1S/C19H14F6N2O2S/c1-28-15-4-3-10(5-16(15)29-2)14-9-30-17(27-14)26-13-7-11(18(20,21)22)6-12(8-13)19(23,24)25/h3-9H,1-2H3,(H,26,27)
InChIKeyPXXMIDONTCCQKI-UHFFFAOYSA-N
MW448.39 g/mol
LogP6.61
Rot. Bonds5

About N-[3,5-bis(trifluoromethyl)phenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine

N-[3,5-bis(trifluoromethyl)phenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine (PubChem CID 58911036) has the molecular formula C19H14F6N2O2S and a molecular weight of 448.39 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine
PubChem CID58911036
Molecular FormulaC19H14F6N2O2S
Molecular Weight448.39 g/mol
Exact Mass448.07
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine
SMILESCOc1ccc(-c2csc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1OC
InChIInChI=1S/C19H14F6N2O2S/c1-28-15-4-3-10(5-16(15)29-2)14-9-30-17(27-14)26-13-7-11(18(20,21)22)6-12(8-13)19(23,24)25/h3-9H,1-2H3,(H,26,27)
InChIKeyPXXMIDONTCCQKI-UHFFFAOYSA-N
XLogP6.61
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.39
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine (CID 58911036) is N-[3,5-bis(trifluoromethyl)phenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine is COc1ccc(-c2csc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1OC.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine?
The InChIKey is PXXMIDONTCCQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6N2O2S/c1-28-15-4-3-10(5-16(15)29-2)14-9-30-17(27-14)26-13-7-11(18(20,21)22)6-12(8-13)19(23,24)25/h3-9H,1-2H3,(H,26,27).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine?
N-[3,5-bis(trifluoromethyl)phenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine has a molecular weight of 448.39 g/mol, XLogP of 6.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 58911036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).