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

C12H11FN2O2S2 — CID 3245907

IUPACS-[2-[(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)/N=c1\sc2cc(F)ccc2n1C
InChIInChI=1S/C12H11FN2O2S2/c1-7(16)18-6-11(17)14-12-15(2)9-4-3-8(13)5-10(9)19-12/h3-5H,6H2,1-2H3/b14-12-
InChIKeyWUTFPSSFXUKIAY-OWBHPGMISA-N
MW298.36 g/mol
LogP2.09
Rot. Bonds2

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

S-[2-[(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate (PubChem CID 3245907) has the molecular formula C12H11FN2O2S2 and a molecular weight of 298.36 g/mol. Its IUPAC name is S-[2-[(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate
PubChem CID3245907
Molecular FormulaC12H11FN2O2S2
Molecular Weight298.36 g/mol
Exact Mass298.02
IUPAC NameS-[2-[(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)/N=c1\sc2cc(F)ccc2n1C
InChIInChI=1S/C12H11FN2O2S2/c1-7(16)18-6-11(17)14-12-15(2)9-4-3-8(13)5-10(9)19-12/h3-5H,6H2,1-2H3/b14-12-
InChIKeyWUTFPSSFXUKIAY-OWBHPGMISA-N
XLogP2.09
TPSA51.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(4-fluoro-3-methylbenzo[d]thiazol-2(3H)-ylidene)pivalamide
CID 2151125
(Z)-N-(4,6-difluoro-3-methylbenzo[d]thiazol-2(3H)-ylidene)cyclopropanecarboxamide
CID 2151109
(E)-N-(3,6-dimethylbenzo[d]thiazol-2(3H)-ylidene)acetamide
CID 2312317
(Z)-N-(3-methylbenzo[d]thiazol-2(3H)-ylidene)-2-((2-oxo-2-(pyrrolidin-1-yl)ethyl)thio)acetamide
CID 3238397
N-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide
CID 3242753
(Z)-ethyl 2-(2-((2-(acetylthio)acetyl)imino)-6-fluorobenzo[d]thiazol-3(2H)-yl)acetate
CID 3604296
2-chloro-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide
CID 3685735
(E)-N-(3-methylbenzo[d]thiazol-2(3H)-ylidene)-2-(phenylsulfonyl)acetamide
CID 18573226
(E)-N-(6-fluoro-3-methylbenzo[d]thiazol-2(3H)-ylidene)-2-(phenylsulfonyl)acetamide
CID 18573234
N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide
CID 656374
N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide
CID 2151118
S-[2-[(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate
CID 3490356

Frequently Asked Questions

What is the IUPAC name of S-[2-[(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate (CID 3245907) is S-[2-[(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)/N=c1\sc2cc(F)ccc2n1C.
What is the InChIKey of S-[2-[(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate?
The InChIKey is WUTFPSSFXUKIAY-OWBHPGMISA-N. The full InChI is InChI=1S/C12H11FN2O2S2/c1-7(16)18-6-11(17)14-12-15(2)9-4-3-8(13)5-10(9)19-12/h3-5H,6H2,1-2H3/b14-12-.
What are the key properties of S-[2-[(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate?
S-[2-[(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate has a molecular weight of 298.36 g/mol, XLogP of 2.09, 2 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-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 3245907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).