2-(2-ethyl-2-methylthian-4-yl)-4-(4-methoxyphenyl)-1,3-thiazole;hydrobromide

C18H24BrNOS2 — CID 2836704

IUPAC2-(2-ethyl-2-methylthian-4-yl)-4-(4-methoxyphenyl)-1,3-thiazole;hydrobromide
SMILESBr.CCC1(C)CC(c2nc(-c3ccc(OC)cc3)cs2)CCS1
InChIInChI=1S/C18H23NOS2.BrH/c1-4-18(2)11-14(9-10-22-18)17-19-16(12-21-17)13-5-7-15(20-3)8-6-13;/h5-8,12,14H,4,9-11H2,1-3H3;1H
InChIKeyBHOGRKVNZFRSJG-UHFFFAOYSA-N
MW414.43 g/mol
LogP6.18
Rot. Bonds4

About 2-(2-ethyl-2-methylthian-4-yl)-4-(4-methoxyphenyl)-1,3-thiazole;hydrobromide

2-(2-ethyl-2-methylthian-4-yl)-4-(4-methoxyphenyl)-1,3-thiazole;hydrobromide (PubChem CID 2836704) has the molecular formula C18H24BrNOS2 and a molecular weight of 414.43 g/mol. Its IUPAC name is 2-(2-ethyl-2-methylthian-4-yl)-4-(4-methoxyphenyl)-1,3-thiazole;hydrobromide.

Molecular Properties

Compound Name2-(2-ethyl-2-methylthian-4-yl)-4-(4-methoxyphenyl)-1,3-thiazole;hydrobromide
PubChem CID2836704
Molecular FormulaC18H24BrNOS2
Molecular Weight414.43 g/mol
Exact Mass413.05
IUPAC Name2-(2-ethyl-2-methylthian-4-yl)-4-(4-methoxyphenyl)-1,3-thiazole;hydrobromide
SMILESBr.CCC1(C)CC(c2nc(-c3ccc(OC)cc3)cs2)CCS1
InChIInChI=1S/C18H23NOS2.BrH/c1-4-18(2)11-14(9-10-22-18)17-19-16(12-21-17)13-5-7-15(20-3)8-6-13;/h5-8,12,14H,4,9-11H2,1-3H3;1H
InChIKeyBHOGRKVNZFRSJG-UHFFFAOYSA-N
XLogP6.18
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.43
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-2-methylthian-4-yl)-4-(4-methoxyphenyl)-1,3-thiazole;hydrobromide?
The IUPAC name of 2-(2-ethyl-2-methylthian-4-yl)-4-(4-methoxyphenyl)-1,3-thiazole;hydrobromide (CID 2836704) is 2-(2-ethyl-2-methylthian-4-yl)-4-(4-methoxyphenyl)-1,3-thiazole;hydrobromide.
What is the SMILES notation for 2-(2-ethyl-2-methylthian-4-yl)-4-(4-methoxyphenyl)-1,3-thiazole;hydrobromide?
The canonical SMILES for 2-(2-ethyl-2-methylthian-4-yl)-4-(4-methoxyphenyl)-1,3-thiazole;hydrobromide is Br.CCC1(C)CC(c2nc(-c3ccc(OC)cc3)cs2)CCS1.
What is the InChIKey of 2-(2-ethyl-2-methylthian-4-yl)-4-(4-methoxyphenyl)-1,3-thiazole;hydrobromide?
The InChIKey is BHOGRKVNZFRSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NOS2.BrH/c1-4-18(2)11-14(9-10-22-18)17-19-16(12-21-17)13-5-7-15(20-3)8-6-13;/h5-8,12,14H,4,9-11H2,1-3H3;1H.
What are the key properties of 2-(2-ethyl-2-methylthian-4-yl)-4-(4-methoxyphenyl)-1,3-thiazole;hydrobromide?
2-(2-ethyl-2-methylthian-4-yl)-4-(4-methoxyphenyl)-1,3-thiazole;hydrobromide has a molecular weight of 414.43 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-2-methylthian-4-yl)-4-(4-methoxyphenyl)-1,3-thiazole;hydrobromide is sourced from PubChem (CID 2836704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).