S-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate

C13H14N2O2S2 — CID 3237316

IUPACS-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate
SMILESCCn1/c(=N/C(=O)CSC(C)=O)sc2ccccc21
InChIInChI=1S/C13H14N2O2S2/c1-3-15-10-6-4-5-7-11(10)19-13(15)14-12(17)8-18-9(2)16/h4-7H,3,8H2,1-2H3/b14-13-
InChIKeyCGPGIAUKAXAHHO-YPKPFQOOSA-N
MW294.40 g/mol
LogP2.43
Rot. Bonds3

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

S-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate (PubChem CID 3237316) has the molecular formula C13H14N2O2S2 and a molecular weight of 294.40 g/mol. Its IUPAC name is S-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate
PubChem CID3237316
Molecular FormulaC13H14N2O2S2
Molecular Weight294.40 g/mol
Exact Mass294.05
IUPAC NameS-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate
SMILESCCn1/c(=N/C(=O)CSC(C)=O)sc2ccccc21
InChIInChI=1S/C13H14N2O2S2/c1-3-15-10-6-4-5-7-11(10)19-13(15)14-12(17)8-18-9(2)16/h4-7H,3,8H2,1-2H3/b14-13-
InChIKeyCGPGIAUKAXAHHO-YPKPFQOOSA-N
XLogP2.43
TPSA51.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-N-(4-fluoro-3-methylbenzo[d]thiazol-2(3H)-ylidene)pivalamide
CID 2151125
(2E)-3-(2-mercaptoethyl)-1,3-benzothiazol-2(3H)-one oxime
CID 5405669
N-(3-phenyl-1,3-benzothiazol-2-ylidene)-2-propenamide
CID 830668
(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
S-[2-[(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate
CID 3245907
(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
3-(benzenesulfonyl)-N-[(2E)-3-(2-methoxyethyl)-2,3-dihydro-1,3-benzothiazol-2-ylidene]propanamide
CID 24892236

Frequently Asked Questions

What is the IUPAC name of S-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate (CID 3237316) is S-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate is CCn1/c(=N/C(=O)CSC(C)=O)sc2ccccc21.
What is the InChIKey of S-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate?
The InChIKey is CGPGIAUKAXAHHO-YPKPFQOOSA-N. The full InChI is InChI=1S/C13H14N2O2S2/c1-3-15-10-6-4-5-7-11(10)19-13(15)14-12(17)8-18-9(2)16/h4-7H,3,8H2,1-2H3/b14-13-.
What are the key properties of S-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate?
S-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate has a molecular weight of 294.40 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 3237316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).