2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-thiazole

C17H23N3O4S3 — CID 20888750

IUPAC2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-thiazole
SMILESCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCN(C)CC2)s1
InChIInChI=1S/C17H23N3O4S3/c1-4-26(21,22)17-18-15(16(25-17)20-11-9-19(3)10-12-20)27(23,24)14-7-5-13(2)6-8-14/h5-8H,4,9-12H2,1-3H3
InChIKeyFPPNKYPBPBIYNN-UHFFFAOYSA-N
MW429.59 g/mol
LogP1.83
Rot. Bonds5

About 2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-thiazole

2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-thiazole (PubChem CID 20888750) has the molecular formula C17H23N3O4S3 and a molecular weight of 429.59 g/mol. Its IUPAC name is 2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-thiazole
PubChem CID20888750
Molecular FormulaC17H23N3O4S3
Molecular Weight429.59 g/mol
Exact Mass429.09
IUPAC Name2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-thiazole
SMILESCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCN(C)CC2)s1
InChIInChI=1S/C17H23N3O4S3/c1-4-26(21,22)17-18-15(16(25-17)20-11-9-19(3)10-12-20)27(23,24)14-7-5-13(2)6-8-14/h5-8H,4,9-12H2,1-3H3
InChIKeyFPPNKYPBPBIYNN-UHFFFAOYSA-N
XLogP1.83
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-thiazole?
The IUPAC name of 2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-thiazole (CID 20888750) is 2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-thiazole.
What is the SMILES notation for 2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-thiazole?
The canonical SMILES for 2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-thiazole is CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCN(C)CC2)s1.
What is the InChIKey of 2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-thiazole?
The InChIKey is FPPNKYPBPBIYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S3/c1-4-26(21,22)17-18-15(16(25-17)20-11-9-19(3)10-12-20)27(23,24)14-7-5-13(2)6-8-14/h5-8H,4,9-12H2,1-3H3.
What are the key properties of 2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-thiazole?
2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-thiazole has a molecular weight of 429.59 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-thiazole is sourced from PubChem (CID 20888750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).