5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)-4-(4-methylphenyl)sulfonyl-1,3-thiazole

C16H21ClN3O2S2+ — CID 2107752

IUPAC5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)-4-(4-methylphenyl)sulfonyl-1,3-thiazole
SMILESCC[NH+]1CCN(c2nc(S(=O)(=O)c3ccc(C)cc3)c(Cl)s2)CC1
InChIInChI=1S/C16H20ClN3O2S2/c1-3-19-8-10-20(11-9-19)16-18-15(14(17)23-16)24(21,22)13-6-4-12(2)5-7-13/h4-7H,3,8-11H2,1-2H3/p+1
InChIKeySEQLVUQDZYEKJB-UHFFFAOYSA-O
MW386.95 g/mol
LogP1.66
Rot. Bonds4

About 5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)-4-(4-methylphenyl)sulfonyl-1,3-thiazole

5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)-4-(4-methylphenyl)sulfonyl-1,3-thiazole (PubChem CID 2107752) has the molecular formula C16H21ClN3O2S2+ and a molecular weight of 386.95 g/mol. Its IUPAC name is 5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)-4-(4-methylphenyl)sulfonyl-1,3-thiazole.

Molecular Properties

Compound Name5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)-4-(4-methylphenyl)sulfonyl-1,3-thiazole
PubChem CID2107752
Molecular FormulaC16H21ClN3O2S2+
Molecular Weight386.95 g/mol
Exact Mass386.08
IUPAC Name5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)-4-(4-methylphenyl)sulfonyl-1,3-thiazole
SMILESCC[NH+]1CCN(c2nc(S(=O)(=O)c3ccc(C)cc3)c(Cl)s2)CC1
InChIInChI=1S/C16H20ClN3O2S2/c1-3-19-8-10-20(11-9-19)16-18-15(14(17)23-16)24(21,22)13-6-4-12(2)5-7-13/h4-7H,3,8-11H2,1-2H3/p+1
InChIKeySEQLVUQDZYEKJB-UHFFFAOYSA-O
XLogP1.66
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.95
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)-4-(4-methylphenyl)sulfonyl-1,3-thiazole 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 5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)-4-(4-methylphenyl)sulfonyl-1,3-thiazole?
The IUPAC name of 5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)-4-(4-methylphenyl)sulfonyl-1,3-thiazole (CID 2107752) is 5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)-4-(4-methylphenyl)sulfonyl-1,3-thiazole.
What is the SMILES notation for 5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)-4-(4-methylphenyl)sulfonyl-1,3-thiazole?
The canonical SMILES for 5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)-4-(4-methylphenyl)sulfonyl-1,3-thiazole is CC[NH+]1CCN(c2nc(S(=O)(=O)c3ccc(C)cc3)c(Cl)s2)CC1.
What is the InChIKey of 5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)-4-(4-methylphenyl)sulfonyl-1,3-thiazole?
The InChIKey is SEQLVUQDZYEKJB-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H20ClN3O2S2/c1-3-19-8-10-20(11-9-19)16-18-15(14(17)23-16)24(21,22)13-6-4-12(2)5-7-13/h4-7H,3,8-11H2,1-2H3/p+1.
What are the key properties of 5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)-4-(4-methylphenyl)sulfonyl-1,3-thiazole?
5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)-4-(4-methylphenyl)sulfonyl-1,3-thiazole has a molecular weight of 386.95 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)-4-(4-methylphenyl)sulfonyl-1,3-thiazole is sourced from PubChem (CID 2107752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).