S-[2-[(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate

C14H11FN2O2S2 — CID 3490356

IUPACS-[2-[(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate
SMILESC#CCn1/c(=N/C(=O)CSC(C)=O)sc2cc(F)ccc21
InChIInChI=1S/C14H11FN2O2S2/c1-3-6-17-11-5-4-10(15)7-12(11)21-14(17)16-13(19)8-20-9(2)18/h1,4-5,7H,6,8H2,2H3/b16-14-
InChIKeyXHEATJAAAMIVPU-PEZBUJJGSA-N
MW322.39 g/mol
LogP2.18
Rot. Bonds3

About S-[2-[(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate

S-[2-[(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate (PubChem CID 3490356) has the molecular formula C14H11FN2O2S2 and a molecular weight of 322.39 g/mol. Its IUPAC name is S-[2-[(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate
PubChem CID3490356
Molecular FormulaC14H11FN2O2S2
Molecular Weight322.39 g/mol
Exact Mass322.02
IUPAC NameS-[2-[(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate
SMILESC#CCn1/c(=N/C(=O)CSC(C)=O)sc2cc(F)ccc21
InChIInChI=1S/C14H11FN2O2S2/c1-3-6-17-11-5-4-10(15)7-12(11)21-14(17)16-13(19)8-20-9(2)18/h1,4-5,7H,6,8H2,2H3/b16-14-
InChIKeyXHEATJAAAMIVPU-PEZBUJJGSA-N
XLogP2.18
TPSA51.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate (CID 3490356) is S-[2-[(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate is C#CCn1/c(=N/C(=O)CSC(C)=O)sc2cc(F)ccc21.
What is the InChIKey of S-[2-[(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate?
The InChIKey is XHEATJAAAMIVPU-PEZBUJJGSA-N. The full InChI is InChI=1S/C14H11FN2O2S2/c1-3-6-17-11-5-4-10(15)7-12(11)21-14(17)16-13(19)8-20-9(2)18/h1,4-5,7H,6,8H2,2H3/b16-14-.
What are the key properties of S-[2-[(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate?
S-[2-[(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate has a molecular weight of 322.39 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 3490356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).