N-(4-bromo-2-ethylphenyl)-4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine

C16H16BrN3S2 — CID 126619396

IUPACN-(4-bromo-2-ethylphenyl)-4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine
SMILESCCc1cc(Br)ccc1Nc1nc(-c2sc(C)nc2C)cs1
InChIInChI=1S/C16H16BrN3S2/c1-4-11-7-12(17)5-6-13(11)19-16-20-14(8-21-16)15-9(2)18-10(3)22-15/h5-8H,4H2,1-3H3,(H,19,20)
InChIKeyBZUIHDMPMIWGET-UHFFFAOYSA-N
MW394.36 g/mol
LogP5.95
Rot. Bonds4

About N-(4-bromo-2-ethylphenyl)-4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine

N-(4-bromo-2-ethylphenyl)-4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine (PubChem CID 126619396) has the molecular formula C16H16BrN3S2 and a molecular weight of 394.36 g/mol. Its IUPAC name is N-(4-bromo-2-ethylphenyl)-4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(4-bromo-2-ethylphenyl)-4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine
PubChem CID126619396
Molecular FormulaC16H16BrN3S2
Molecular Weight394.36 g/mol
Exact Mass393.00
IUPAC NameN-(4-bromo-2-ethylphenyl)-4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine
SMILESCCc1cc(Br)ccc1Nc1nc(-c2sc(C)nc2C)cs1
InChIInChI=1S/C16H16BrN3S2/c1-4-11-7-12(17)5-6-13(11)19-16-20-14(8-21-16)15-9(2)18-10(3)22-15/h5-8H,4H2,1-3H3,(H,19,20)
InChIKeyBZUIHDMPMIWGET-UHFFFAOYSA-N
XLogP5.95
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.36
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-ethylphenyl)-4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine?
The IUPAC name of N-(4-bromo-2-ethylphenyl)-4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine (CID 126619396) is N-(4-bromo-2-ethylphenyl)-4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-(4-bromo-2-ethylphenyl)-4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine?
The canonical SMILES for N-(4-bromo-2-ethylphenyl)-4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine is CCc1cc(Br)ccc1Nc1nc(-c2sc(C)nc2C)cs1.
What is the InChIKey of N-(4-bromo-2-ethylphenyl)-4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine?
The InChIKey is BZUIHDMPMIWGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3S2/c1-4-11-7-12(17)5-6-13(11)19-16-20-14(8-21-16)15-9(2)18-10(3)22-15/h5-8H,4H2,1-3H3,(H,19,20).
What are the key properties of N-(4-bromo-2-ethylphenyl)-4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine?
N-(4-bromo-2-ethylphenyl)-4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine has a molecular weight of 394.36 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-ethylphenyl)-4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 126619396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).