5-[(2-bromo-4-chloroanilino)methyl]-N,N-diethyl-1,3-thiazol-2-amine

C14H17BrClN3S — CID 81263479

IUPAC5-[(2-bromo-4-chloroanilino)methyl]-N,N-diethyl-1,3-thiazol-2-amine
SMILESCCN(CC)c1ncc(CNc2ccc(Cl)cc2Br)s1
InChIInChI=1S/C14H17BrClN3S/c1-3-19(4-2)14-18-9-11(20-14)8-17-13-6-5-10(16)7-12(13)15/h5-7,9,17H,3-4,8H2,1-2H3
InChIKeyPHMFZCHBOHVHHN-UHFFFAOYSA-N
MW374.74 g/mol
LogP5.02
Rot. Bonds6

About 5-[(2-bromo-4-chloroanilino)methyl]-N,N-diethyl-1,3-thiazol-2-amine

5-[(2-bromo-4-chloroanilino)methyl]-N,N-diethyl-1,3-thiazol-2-amine (PubChem CID 81263479) has the molecular formula C14H17BrClN3S and a molecular weight of 374.74 g/mol. Its IUPAC name is 5-[(2-bromo-4-chloroanilino)methyl]-N,N-diethyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[(2-bromo-4-chloroanilino)methyl]-N,N-diethyl-1,3-thiazol-2-amine
PubChem CID81263479
Molecular FormulaC14H17BrClN3S
Molecular Weight374.74 g/mol
Exact Mass373.00
IUPAC Name5-[(2-bromo-4-chloroanilino)methyl]-N,N-diethyl-1,3-thiazol-2-amine
SMILESCCN(CC)c1ncc(CNc2ccc(Cl)cc2Br)s1
InChIInChI=1S/C14H17BrClN3S/c1-3-19(4-2)14-18-9-11(20-14)8-17-13-6-5-10(16)7-12(13)15/h5-7,9,17H,3-4,8H2,1-2H3
InChIKeyPHMFZCHBOHVHHN-UHFFFAOYSA-N
XLogP5.02
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.74
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-4-chloroanilino)methyl]-N,N-diethyl-1,3-thiazol-2-amine?
The IUPAC name of 5-[(2-bromo-4-chloroanilino)methyl]-N,N-diethyl-1,3-thiazol-2-amine (CID 81263479) is 5-[(2-bromo-4-chloroanilino)methyl]-N,N-diethyl-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[(2-bromo-4-chloroanilino)methyl]-N,N-diethyl-1,3-thiazol-2-amine?
The canonical SMILES for 5-[(2-bromo-4-chloroanilino)methyl]-N,N-diethyl-1,3-thiazol-2-amine is CCN(CC)c1ncc(CNc2ccc(Cl)cc2Br)s1.
What is the InChIKey of 5-[(2-bromo-4-chloroanilino)methyl]-N,N-diethyl-1,3-thiazol-2-amine?
The InChIKey is PHMFZCHBOHVHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClN3S/c1-3-19(4-2)14-18-9-11(20-14)8-17-13-6-5-10(16)7-12(13)15/h5-7,9,17H,3-4,8H2,1-2H3.
What are the key properties of 5-[(2-bromo-4-chloroanilino)methyl]-N,N-diethyl-1,3-thiazol-2-amine?
5-[(2-bromo-4-chloroanilino)methyl]-N,N-diethyl-1,3-thiazol-2-amine has a molecular weight of 374.74 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-4-chloroanilino)methyl]-N,N-diethyl-1,3-thiazol-2-amine is sourced from PubChem (CID 81263479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).