4-(5-bromo-1H-indol-3-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-amine

C18H14BrN3OS — CID 139972662

IUPAC4-(5-bromo-1H-indol-3-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-amine
SMILESCOc1ccc(Nc2nc(-c3c[nH]c4ccc(Br)cc34)cs2)cc1
InChIInChI=1S/C18H14BrN3OS/c1-23-13-5-3-12(4-6-13)21-18-22-17(10-24-18)15-9-20-16-7-2-11(19)8-14(15)16/h2-10,20H,1H3,(H,21,22)
InChIKeyYWTZHXRPTJOHSP-UHFFFAOYSA-N
MW400.30 g/mol
LogP5.81
Rot. Bonds4

About 4-(5-bromo-1H-indol-3-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-amine

4-(5-bromo-1H-indol-3-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-amine (PubChem CID 139972662) has the molecular formula C18H14BrN3OS and a molecular weight of 400.30 g/mol. Its IUPAC name is 4-(5-bromo-1H-indol-3-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(5-bromo-1H-indol-3-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-amine
PubChem CID139972662
Molecular FormulaC18H14BrN3OS
Molecular Weight400.30 g/mol
Exact Mass399.00
IUPAC Name4-(5-bromo-1H-indol-3-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-amine
SMILESCOc1ccc(Nc2nc(-c3c[nH]c4ccc(Br)cc34)cs2)cc1
InChIInChI=1S/C18H14BrN3OS/c1-23-13-5-3-12(4-6-13)21-18-22-17(10-24-18)15-9-20-16-7-2-11(19)8-14(15)16/h2-10,20H,1H3,(H,21,22)
InChIKeyYWTZHXRPTJOHSP-UHFFFAOYSA-N
XLogP5.81
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.30
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-1H-indol-3-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-(5-bromo-1H-indol-3-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-amine (CID 139972662) is 4-(5-bromo-1H-indol-3-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(5-bromo-1H-indol-3-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-(5-bromo-1H-indol-3-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-amine is COc1ccc(Nc2nc(-c3c[nH]c4ccc(Br)cc34)cs2)cc1.
What is the InChIKey of 4-(5-bromo-1H-indol-3-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-amine?
The InChIKey is YWTZHXRPTJOHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3OS/c1-23-13-5-3-12(4-6-13)21-18-22-17(10-24-18)15-9-20-16-7-2-11(19)8-14(15)16/h2-10,20H,1H3,(H,21,22).
What are the key properties of 4-(5-bromo-1H-indol-3-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-amine?
4-(5-bromo-1H-indol-3-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-amine has a molecular weight of 400.30 g/mol, XLogP of 5.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-1H-indol-3-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 139972662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).