4-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]benzenesulfonamide

C17H20N4O3S3 — CID 10251779

IUPAC4-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]benzenesulfonamide
SMILESCC(C)(C)c1cnc(CSc2cnc(Nc3ccc(S(N)(=O)=O)cc3)s2)o1
InChIInChI=1S/C17H20N4O3S3/c1-17(2,3)13-8-19-14(24-13)10-25-15-9-20-16(26-15)21-11-4-6-12(7-5-11)27(18,22)23/h4-9H,10H2,1-3H3,(H,20,21)(H2,18,22,23)
InChIKeySEECHANMNXPGDD-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.11
Rot. Bonds6

About 4-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]benzenesulfonamide

4-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]benzenesulfonamide (PubChem CID 10251779) has the molecular formula C17H20N4O3S3 and a molecular weight of 424.57 g/mol. Its IUPAC name is 4-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]benzenesulfonamide
PubChem CID10251779
Molecular FormulaC17H20N4O3S3
Molecular Weight424.57 g/mol
Exact Mass424.07
IUPAC Name4-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]benzenesulfonamide
SMILESCC(C)(C)c1cnc(CSc2cnc(Nc3ccc(S(N)(=O)=O)cc3)s2)o1
InChIInChI=1S/C17H20N4O3S3/c1-17(2,3)13-8-19-14(24-13)10-25-15-9-20-16(26-15)21-11-4-6-12(7-5-11)27(18,22)23/h4-9H,10H2,1-3H3,(H,20,21)(H2,18,22,23)
InChIKeySEECHANMNXPGDD-UHFFFAOYSA-N
XLogP4.11
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]benzenesulfonamide (CID 10251779) is 4-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]benzenesulfonamide is CC(C)(C)c1cnc(CSc2cnc(Nc3ccc(S(N)(=O)=O)cc3)s2)o1.
What is the InChIKey of 4-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]benzenesulfonamide?
The InChIKey is SEECHANMNXPGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S3/c1-17(2,3)13-8-19-14(24-13)10-25-15-9-20-16(26-15)21-11-4-6-12(7-5-11)27(18,22)23/h4-9H,10H2,1-3H3,(H,20,21)(H2,18,22,23).
What are the key properties of 4-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]benzenesulfonamide?
4-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]benzenesulfonamide has a molecular weight of 424.57 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 10251779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).