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

C14H15FN2O3S2 — CID 3244663

IUPACS-[2-[[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate
SMILESCOCCn1/c(=N/C(=O)CSC(C)=O)sc2cc(F)ccc21
InChIInChI=1S/C14H15FN2O3S2/c1-9(18)21-8-13(19)16-14-17(5-6-20-2)11-4-3-10(15)7-12(11)22-14/h3-4,7H,5-6,8H2,1-2H3/b16-14-
InChIKeyOHUXDMQVIFMYNE-PEZBUJJGSA-N
MW342.42 g/mol
LogP2.20
Rot. Bonds5

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

S-[2-[[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate (PubChem CID 3244663) has the molecular formula C14H15FN2O3S2 and a molecular weight of 342.42 g/mol. Its IUPAC name is S-[2-[[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate
PubChem CID3244663
Molecular FormulaC14H15FN2O3S2
Molecular Weight342.42 g/mol
Exact Mass342.05
IUPAC NameS-[2-[[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate
SMILESCOCCn1/c(=N/C(=O)CSC(C)=O)sc2cc(F)ccc21
InChIInChI=1S/C14H15FN2O3S2/c1-9(18)21-8-13(19)16-14-17(5-6-20-2)11-4-3-10(15)7-12(11)22-14/h3-4,7H,5-6,8H2,1-2H3/b16-14-
InChIKeyOHUXDMQVIFMYNE-PEZBUJJGSA-N
XLogP2.20
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze S-[2-[[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate with MolForge

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Related Compounds

S-[2-[[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate
CID 4096504
N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide
CID 4586173
2-[2-[[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 4581816
2,4-dichloro-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 5079939
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]propanamide
CID 5073898
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenoxy)acetamide
CID 43937829
methyl 2-(2-acetylsulfanylacetyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 3426440
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-phenylacetamide
CID 4109963
5-chloro-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methoxybenzamide
CID 43937943
N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methoxynaphthalene-2-carboxamide
CID 4189405
methyl 3-(6-fluoro-2-propanoylimino-1,3-benzothiazol-3-yl)propanoate
CID 8612796
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-3-methylbutanamide
CID 43937452

Frequently Asked Questions

What is the IUPAC name of S-[2-[[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate (CID 3244663) is S-[2-[[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate is COCCn1/c(=N/C(=O)CSC(C)=O)sc2cc(F)ccc21.
What is the InChIKey of S-[2-[[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate?
The InChIKey is OHUXDMQVIFMYNE-PEZBUJJGSA-N. The full InChI is InChI=1S/C14H15FN2O3S2/c1-9(18)21-8-13(19)16-14-17(5-6-20-2)11-4-3-10(15)7-12(11)22-14/h3-4,7H,5-6,8H2,1-2H3/b16-14-.
What are the key properties of S-[2-[[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate?
S-[2-[[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate has a molecular weight of 342.42 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 3244663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).