5-tert-butyl-2-[(2-phenyl-1,3-thiazol-5-yl)sulfanylmethyl]-1,3-oxazole

C17H18N2OS2 — CID 90975009

IUPAC5-tert-butyl-2-[(2-phenyl-1,3-thiazol-5-yl)sulfanylmethyl]-1,3-oxazole
SMILESCC(C)(C)c1cnc(CSc2cnc(-c3ccccc3)s2)o1
InChIInChI=1S/C17H18N2OS2/c1-17(2,3)13-9-18-14(20-13)11-21-15-10-19-16(22-15)12-7-5-4-6-8-12/h4-10H,11H2,1-3H3
InChIKeyPPYCHRCLLVHDSS-UHFFFAOYSA-N
MW330.48 g/mol
LogP5.39
Rot. Bonds4

About 5-tert-butyl-2-[(2-phenyl-1,3-thiazol-5-yl)sulfanylmethyl]-1,3-oxazole

5-tert-butyl-2-[(2-phenyl-1,3-thiazol-5-yl)sulfanylmethyl]-1,3-oxazole (PubChem CID 90975009) has the molecular formula C17H18N2OS2 and a molecular weight of 330.48 g/mol. Its IUPAC name is 5-tert-butyl-2-[(2-phenyl-1,3-thiazol-5-yl)sulfanylmethyl]-1,3-oxazole.

Molecular Properties

Compound Name5-tert-butyl-2-[(2-phenyl-1,3-thiazol-5-yl)sulfanylmethyl]-1,3-oxazole
PubChem CID90975009
Molecular FormulaC17H18N2OS2
Molecular Weight330.48 g/mol
Exact Mass330.09
IUPAC Name5-tert-butyl-2-[(2-phenyl-1,3-thiazol-5-yl)sulfanylmethyl]-1,3-oxazole
SMILESCC(C)(C)c1cnc(CSc2cnc(-c3ccccc3)s2)o1
InChIInChI=1S/C17H18N2OS2/c1-17(2,3)13-9-18-14(20-13)11-21-15-10-19-16(22-15)12-7-5-4-6-8-12/h4-10H,11H2,1-3H3
InChIKeyPPYCHRCLLVHDSS-UHFFFAOYSA-N
XLogP5.39
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.48
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[(2-phenyl-1,3-thiazol-5-yl)sulfanylmethyl]-1,3-oxazole?
The IUPAC name of 5-tert-butyl-2-[(2-phenyl-1,3-thiazol-5-yl)sulfanylmethyl]-1,3-oxazole (CID 90975009) is 5-tert-butyl-2-[(2-phenyl-1,3-thiazol-5-yl)sulfanylmethyl]-1,3-oxazole.
What is the SMILES notation for 5-tert-butyl-2-[(2-phenyl-1,3-thiazol-5-yl)sulfanylmethyl]-1,3-oxazole?
The canonical SMILES for 5-tert-butyl-2-[(2-phenyl-1,3-thiazol-5-yl)sulfanylmethyl]-1,3-oxazole is CC(C)(C)c1cnc(CSc2cnc(-c3ccccc3)s2)o1.
What is the InChIKey of 5-tert-butyl-2-[(2-phenyl-1,3-thiazol-5-yl)sulfanylmethyl]-1,3-oxazole?
The InChIKey is PPYCHRCLLVHDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS2/c1-17(2,3)13-9-18-14(20-13)11-21-15-10-19-16(22-15)12-7-5-4-6-8-12/h4-10H,11H2,1-3H3.
What are the key properties of 5-tert-butyl-2-[(2-phenyl-1,3-thiazol-5-yl)sulfanylmethyl]-1,3-oxazole?
5-tert-butyl-2-[(2-phenyl-1,3-thiazol-5-yl)sulfanylmethyl]-1,3-oxazole has a molecular weight of 330.48 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[(2-phenyl-1,3-thiazol-5-yl)sulfanylmethyl]-1,3-oxazole is sourced from PubChem (CID 90975009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).