N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]benzenesulfonamide

C17H19N3O3S3 — CID 5329691

IUPACN-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]benzenesulfonamide
SMILESCC(C)(C)c1cnc(CSc2cnc(NS(=O)(=O)c3ccccc3)s2)o1
InChIInChI=1S/C17H19N3O3S3/c1-17(2,3)13-9-18-14(23-13)11-24-15-10-19-16(25-15)20-26(21,22)12-7-5-4-6-8-12/h4-10H,11H2,1-3H3,(H,19,20)
InChIKeyHTZRFBLQVDBFTF-UHFFFAOYSA-N
MW409.56 g/mol
LogP4.52
Rot. Bonds6

About N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]benzenesulfonamide

N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]benzenesulfonamide (PubChem CID 5329691) has the molecular formula C17H19N3O3S3 and a molecular weight of 409.56 g/mol. Its IUPAC name is N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]benzenesulfonamide
PubChem CID5329691
Molecular FormulaC17H19N3O3S3
Molecular Weight409.56 g/mol
Exact Mass409.06
IUPAC NameN-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]benzenesulfonamide
SMILESCC(C)(C)c1cnc(CSc2cnc(NS(=O)(=O)c3ccccc3)s2)o1
InChIInChI=1S/C17H19N3O3S3/c1-17(2,3)13-9-18-14(23-13)11-24-15-10-19-16(25-15)20-26(21,22)12-7-5-4-6-8-12/h4-10H,11H2,1-3H3,(H,19,20)
InChIKeyHTZRFBLQVDBFTF-UHFFFAOYSA-N
XLogP4.52
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]benzenesulfonamide?
The IUPAC name of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]benzenesulfonamide (CID 5329691) is N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]benzenesulfonamide?
The canonical SMILES for N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]benzenesulfonamide is CC(C)(C)c1cnc(CSc2cnc(NS(=O)(=O)c3ccccc3)s2)o1.
What is the InChIKey of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]benzenesulfonamide?
The InChIKey is HTZRFBLQVDBFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S3/c1-17(2,3)13-9-18-14(23-13)11-24-15-10-19-16(25-15)20-26(21,22)12-7-5-4-6-8-12/h4-10H,11H2,1-3H3,(H,19,20).
What are the key properties of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]benzenesulfonamide?
N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]benzenesulfonamide has a molecular weight of 409.56 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 5329691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).