N-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(2,4-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-amine

C21H11Cl2F6N3OS — CID 2745643

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(2,4-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-amine
SMILESCc1onc(-c2ccc(Cl)cc2Cl)c1-c1csc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H11Cl2F6N3OS/c1-9-17(18(32-33-9)14-3-2-12(22)7-15(14)23)16-8-34-19(31-16)30-13-5-10(20(24,25)26)4-11(6-13)21(27,28)29/h2-8H,1H3,(H,30,31)
InChIKeyKUSJBJIBACATIB-UHFFFAOYSA-N
MW538.30 g/mol
LogP8.86
Rot. Bonds4

About N-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(2,4-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-amine

N-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(2,4-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-amine (PubChem CID 2745643) has the molecular formula C21H11Cl2F6N3OS and a molecular weight of 538.30 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(2,4-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(2,4-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-amine
PubChem CID2745643
Molecular FormulaC21H11Cl2F6N3OS
Molecular Weight538.30 g/mol
Exact Mass536.99
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(2,4-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-amine
SMILESCc1onc(-c2ccc(Cl)cc2Cl)c1-c1csc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H11Cl2F6N3OS/c1-9-17(18(32-33-9)14-3-2-12(22)7-15(14)23)16-8-34-19(31-16)30-13-5-10(20(24,25)26)4-11(6-13)21(27,28)29/h2-8H,1H3,(H,30,31)
InChIKeyKUSJBJIBACATIB-UHFFFAOYSA-N
XLogP8.86
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.30
LogP ≤ 58.86
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-(2,4-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-amine?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(2,4-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-amine (CID 2745643) is N-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(2,4-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(2,4-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-amine?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(2,4-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-amine is Cc1onc(-c2ccc(Cl)cc2Cl)c1-c1csc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(2,4-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-amine?
The InChIKey is KUSJBJIBACATIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11Cl2F6N3OS/c1-9-17(18(32-33-9)14-3-2-12(22)7-15(14)23)16-8-34-19(31-16)30-13-5-10(20(24,25)26)4-11(6-13)21(27,28)29/h2-8H,1H3,(H,30,31).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(2,4-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-amine?
N-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(2,4-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-amine has a molecular weight of 538.30 g/mol, XLogP of 8.86, 4 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-(2,4-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 2745643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).