4-(4-bromophenyl)-2-(2,2-dimethylthian-4-yl)-1,3-thiazole;hydrochloride

C16H19BrClNS2 — CID 12005554

IUPAC4-(4-bromophenyl)-2-(2,2-dimethylthian-4-yl)-1,3-thiazole;hydrochloride
SMILESCC1(C)CC(c2nc(-c3ccc(Br)cc3)cs2)CCS1.Cl
InChIInChI=1S/C16H18BrNS2.ClH/c1-16(2)9-12(7-8-20-16)15-18-14(10-19-15)11-3-5-13(17)6-4-11;/h3-6,10,12H,7-9H2,1-2H3;1H
InChIKeyRRPFKKSAZBWFCX-UHFFFAOYSA-N
MW404.83 g/mol
LogP6.38
Rot. Bonds2

About 4-(4-bromophenyl)-2-(2,2-dimethylthian-4-yl)-1,3-thiazole;hydrochloride

4-(4-bromophenyl)-2-(2,2-dimethylthian-4-yl)-1,3-thiazole;hydrochloride (PubChem CID 12005554) has the molecular formula C16H19BrClNS2 and a molecular weight of 404.83 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-(2,2-dimethylthian-4-yl)-1,3-thiazole;hydrochloride.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-(2,2-dimethylthian-4-yl)-1,3-thiazole;hydrochloride
PubChem CID12005554
Molecular FormulaC16H19BrClNS2
Molecular Weight404.83 g/mol
Exact Mass402.98
IUPAC Name4-(4-bromophenyl)-2-(2,2-dimethylthian-4-yl)-1,3-thiazole;hydrochloride
SMILESCC1(C)CC(c2nc(-c3ccc(Br)cc3)cs2)CCS1.Cl
InChIInChI=1S/C16H18BrNS2.ClH/c1-16(2)9-12(7-8-20-16)15-18-14(10-19-15)11-3-5-13(17)6-4-11;/h3-6,10,12H,7-9H2,1-2H3;1H
InChIKeyRRPFKKSAZBWFCX-UHFFFAOYSA-N
XLogP6.38
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.83
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(4-bromophenyl)-2-(2,2-dimethylthian-4-yl)-1,3-thiazole;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-(2,2-dimethylthian-4-yl)-1,3-thiazole;hydrochloride?
The IUPAC name of 4-(4-bromophenyl)-2-(2,2-dimethylthian-4-yl)-1,3-thiazole;hydrochloride (CID 12005554) is 4-(4-bromophenyl)-2-(2,2-dimethylthian-4-yl)-1,3-thiazole;hydrochloride.
What is the SMILES notation for 4-(4-bromophenyl)-2-(2,2-dimethylthian-4-yl)-1,3-thiazole;hydrochloride?
The canonical SMILES for 4-(4-bromophenyl)-2-(2,2-dimethylthian-4-yl)-1,3-thiazole;hydrochloride is CC1(C)CC(c2nc(-c3ccc(Br)cc3)cs2)CCS1.Cl.
What is the InChIKey of 4-(4-bromophenyl)-2-(2,2-dimethylthian-4-yl)-1,3-thiazole;hydrochloride?
The InChIKey is RRPFKKSAZBWFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNS2.ClH/c1-16(2)9-12(7-8-20-16)15-18-14(10-19-15)11-3-5-13(17)6-4-11;/h3-6,10,12H,7-9H2,1-2H3;1H.
What are the key properties of 4-(4-bromophenyl)-2-(2,2-dimethylthian-4-yl)-1,3-thiazole;hydrochloride?
4-(4-bromophenyl)-2-(2,2-dimethylthian-4-yl)-1,3-thiazole;hydrochloride has a molecular weight of 404.83 g/mol, XLogP of 6.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-(2,2-dimethylthian-4-yl)-1,3-thiazole;hydrochloride is sourced from PubChem (CID 12005554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).