5-tert-butyl-3-(6-fluoro-2-prop-2-ynylsulfanyl-1,3-benzothiazol-5-yl)-1,3,4-thiadiazol-2-one

C16H14FN3OS3 — CID 57390532

IUPAC5-tert-butyl-3-(6-fluoro-2-prop-2-ynylsulfanyl-1,3-benzothiazol-5-yl)-1,3,4-thiadiazol-2-one
SMILESC#CCSc1nc2cc(-n3nc(C(C)(C)C)sc3=O)c(F)cc2s1
InChIInChI=1S/C16H14FN3OS3/c1-5-6-22-14-18-10-8-11(9(17)7-12(10)23-14)20-15(21)24-13(19-20)16(2,3)4/h1,7-8H,6H2,2-4H3
InChIKeyCBQGXCITVOLDPX-UHFFFAOYSA-N
MW379.51 g/mol
LogP4.07
Rot. Bonds3

About 5-tert-butyl-3-(6-fluoro-2-prop-2-ynylsulfanyl-1,3-benzothiazol-5-yl)-1,3,4-thiadiazol-2-one

5-tert-butyl-3-(6-fluoro-2-prop-2-ynylsulfanyl-1,3-benzothiazol-5-yl)-1,3,4-thiadiazol-2-one (PubChem CID 57390532) has the molecular formula C16H14FN3OS3 and a molecular weight of 379.51 g/mol. Its IUPAC name is 5-tert-butyl-3-(6-fluoro-2-prop-2-ynylsulfanyl-1,3-benzothiazol-5-yl)-1,3,4-thiadiazol-2-one.

Molecular Properties

Compound Name5-tert-butyl-3-(6-fluoro-2-prop-2-ynylsulfanyl-1,3-benzothiazol-5-yl)-1,3,4-thiadiazol-2-one
PubChem CID57390532
Molecular FormulaC16H14FN3OS3
Molecular Weight379.51 g/mol
Exact Mass379.03
IUPAC Name5-tert-butyl-3-(6-fluoro-2-prop-2-ynylsulfanyl-1,3-benzothiazol-5-yl)-1,3,4-thiadiazol-2-one
SMILESC#CCSc1nc2cc(-n3nc(C(C)(C)C)sc3=O)c(F)cc2s1
InChIInChI=1S/C16H14FN3OS3/c1-5-6-22-14-18-10-8-11(9(17)7-12(10)23-14)20-15(21)24-13(19-20)16(2,3)4/h1,7-8H,6H2,2-4H3
InChIKeyCBQGXCITVOLDPX-UHFFFAOYSA-N
XLogP4.07
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(6-fluoro-2-prop-2-ynylsulfanyl-1,3-benzothiazol-5-yl)-1,3,4-thiadiazol-2-one?
The IUPAC name of 5-tert-butyl-3-(6-fluoro-2-prop-2-ynylsulfanyl-1,3-benzothiazol-5-yl)-1,3,4-thiadiazol-2-one (CID 57390532) is 5-tert-butyl-3-(6-fluoro-2-prop-2-ynylsulfanyl-1,3-benzothiazol-5-yl)-1,3,4-thiadiazol-2-one.
What is the SMILES notation for 5-tert-butyl-3-(6-fluoro-2-prop-2-ynylsulfanyl-1,3-benzothiazol-5-yl)-1,3,4-thiadiazol-2-one?
The canonical SMILES for 5-tert-butyl-3-(6-fluoro-2-prop-2-ynylsulfanyl-1,3-benzothiazol-5-yl)-1,3,4-thiadiazol-2-one is C#CCSc1nc2cc(-n3nc(C(C)(C)C)sc3=O)c(F)cc2s1.
What is the InChIKey of 5-tert-butyl-3-(6-fluoro-2-prop-2-ynylsulfanyl-1,3-benzothiazol-5-yl)-1,3,4-thiadiazol-2-one?
The InChIKey is CBQGXCITVOLDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3OS3/c1-5-6-22-14-18-10-8-11(9(17)7-12(10)23-14)20-15(21)24-13(19-20)16(2,3)4/h1,7-8H,6H2,2-4H3.
What are the key properties of 5-tert-butyl-3-(6-fluoro-2-prop-2-ynylsulfanyl-1,3-benzothiazol-5-yl)-1,3,4-thiadiazol-2-one?
5-tert-butyl-3-(6-fluoro-2-prop-2-ynylsulfanyl-1,3-benzothiazol-5-yl)-1,3,4-thiadiazol-2-one has a molecular weight of 379.51 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(6-fluoro-2-prop-2-ynylsulfanyl-1,3-benzothiazol-5-yl)-1,3,4-thiadiazol-2-one is sourced from PubChem (CID 57390532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).