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

C15H17FN2O3S2 — CID 4096504

IUPACS-[2-[[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate
SMILESCCOCCn1/c(=N/C(=O)CSC(C)=O)sc2cc(F)ccc21
InChIInChI=1S/C15H17FN2O3S2/c1-3-21-7-6-18-12-5-4-11(16)8-13(12)23-15(18)17-14(20)9-22-10(2)19/h4-5,8H,3,6-7,9H2,1-2H3/b17-15-
InChIKeyIUWPNNJVAJFLJO-ICFOKQHNSA-N
MW356.44 g/mol
LogP2.59
Rot. Bonds6

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

S-[2-[[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate (PubChem CID 4096504) has the molecular formula C15H17FN2O3S2 and a molecular weight of 356.44 g/mol. Its IUPAC name is S-[2-[[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate
PubChem CID4096504
Molecular FormulaC15H17FN2O3S2
Molecular Weight356.44 g/mol
Exact Mass356.07
IUPAC NameS-[2-[[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate
SMILESCCOCCn1/c(=N/C(=O)CSC(C)=O)sc2cc(F)ccc21
InChIInChI=1S/C15H17FN2O3S2/c1-3-21-7-6-18-12-5-4-11(16)8-13(12)23-15(18)17-14(20)9-22-10(2)19/h4-5,8H,3,6-7,9H2,1-2H3/b17-15-
InChIKeyIUWPNNJVAJFLJO-ICFOKQHNSA-N
XLogP2.59
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[2-[[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate
CID 3244663
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-phenylacetamide
CID 4109963
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-3-methylbutanamide
CID 43937452
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-methylpropanamide
CID 3446585
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide
CID 4586314
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide
CID 4642792
4-(dimethylamino)-N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]benzamide
CID 4685853
4-benzoyl-N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]benzamide
CID 4671209
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide
CID 4551079
N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-2-[2-[(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethoxy]acetamide
CID 4061370
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]propanamide
CID 5154082
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-9H-xanthene-9-carboxamide
CID 43937479

Frequently Asked Questions

What is the IUPAC name of S-[2-[[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate (CID 4096504) is S-[2-[[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate is CCOCCn1/c(=N/C(=O)CSC(C)=O)sc2cc(F)ccc21.
What is the InChIKey of S-[2-[[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate?
The InChIKey is IUWPNNJVAJFLJO-ICFOKQHNSA-N. The full InChI is InChI=1S/C15H17FN2O3S2/c1-3-21-7-6-18-12-5-4-11(16)8-13(12)23-15(18)17-14(20)9-22-10(2)19/h4-5,8H,3,6-7,9H2,1-2H3/b17-15-.
What are the key properties of S-[2-[[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate?
S-[2-[[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate has a molecular weight of 356.44 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 4096504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).