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

C15H14N2O2S3 — CID 16949398

IUPACS-[2-[(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate
SMILESC#CCn1/c(=N/C(=O)CSC(C)=O)sc2cc(SC)ccc21
InChIInChI=1S/C15H14N2O2S3/c1-4-7-17-12-6-5-11(20-3)8-13(12)22-15(17)16-14(19)9-21-10(2)18/h1,5-6,8H,7,9H2,2-3H3/b16-15-
InChIKeyKFRQTFOOIIVHFL-NXVVXOECSA-N
MW350.49 g/mol
LogP2.76
Rot. Bonds4

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

S-[2-[(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate (PubChem CID 16949398) has the molecular formula C15H14N2O2S3 and a molecular weight of 350.49 g/mol. Its IUPAC name is S-[2-[(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate
PubChem CID16949398
Molecular FormulaC15H14N2O2S3
Molecular Weight350.49 g/mol
Exact Mass350.02
IUPAC NameS-[2-[(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate
SMILESC#CCn1/c(=N/C(=O)CSC(C)=O)sc2cc(SC)ccc21
InChIInChI=1S/C15H14N2O2S3/c1-4-7-17-12-6-5-11(20-3)8-13(12)22-15(17)16-14(19)9-21-10(2)18/h1,5-6,8H,7,9H2,2-3H3/b16-15-
InChIKeyKFRQTFOOIIVHFL-NXVVXOECSA-N
XLogP2.76
TPSA51.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[2-oxo-2-[(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]ethyl] ethanethioate
CID 4521570
methyl 2-[2-(2-acetylsulfanylacetyl)imino-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate
CID 16949396
3-(4-methoxyphenyl)sulfanyl-N-(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
CID 41325624
4-(4-methoxyphenyl)sulfonyl-N-(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 41087465
N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfanylbenzamide
CID 40951945
N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbutanamide
CID 43945088
2-(4-chlorophenyl)sulfanyl-N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41016368
2-(4-ethylsulfanylphenyl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41126709
2-(2,5-dimethylphenyl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41342685
S-[2-[[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate
CID 3244663
3-methylsulfanyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40694972
N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide
CID 5053192

Frequently Asked Questions

What is the IUPAC name of S-[2-[(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate (CID 16949398) is S-[2-[(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate is C#CCn1/c(=N/C(=O)CSC(C)=O)sc2cc(SC)ccc21.
What is the InChIKey of S-[2-[(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate?
The InChIKey is KFRQTFOOIIVHFL-NXVVXOECSA-N. The full InChI is InChI=1S/C15H14N2O2S3/c1-4-7-17-12-6-5-11(20-3)8-13(12)22-15(17)16-14(19)9-21-10(2)18/h1,5-6,8H,7,9H2,2-3H3/b16-15-.
What are the key properties of S-[2-[(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate?
S-[2-[(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate has a molecular weight of 350.49 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 16949398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).