methyl 2-[2-(2-acetylsulfanylacetyl)imino-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate

C15H16N2O4S3 — CID 16949396

IUPACmethyl 2-[2-(2-acetylsulfanylacetyl)imino-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)CSC(C)=O)sc2cc(SC)ccc21
InChIInChI=1S/C15H16N2O4S3/c1-9(18)23-8-13(19)16-15-17(7-14(20)21-2)11-5-4-10(22-3)6-12(11)24-15/h4-6H,7-8H2,1-3H3/b16-15-
InChIKeyPJBLJWWXJORBES-NXVVXOECSA-N
MW384.50 g/mol
LogP2.30
Rot. Bonds5

About methyl 2-[2-(2-acetylsulfanylacetyl)imino-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-(2-acetylsulfanylacetyl)imino-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 16949396) has the molecular formula C15H16N2O4S3 and a molecular weight of 384.50 g/mol. Its IUPAC name is methyl 2-[2-(2-acetylsulfanylacetyl)imino-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2-acetylsulfanylacetyl)imino-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate
PubChem CID16949396
Molecular FormulaC15H16N2O4S3
Molecular Weight384.50 g/mol
Exact Mass384.03
IUPAC Namemethyl 2-[2-(2-acetylsulfanylacetyl)imino-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)CSC(C)=O)sc2cc(SC)ccc21
InChIInChI=1S/C15H16N2O4S3/c1-9(18)23-8-13(19)16-15-17(7-14(20)21-2)11-5-4-10(22-3)6-12(11)24-15/h4-6H,7-8H2,1-3H3/b16-15-
InChIKeyPJBLJWWXJORBES-NXVVXOECSA-N
XLogP2.30
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[6-methylsulfanyl-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41362849
S-[2-[(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate
CID 16949398
methyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate
CID 41340870
methyl 2-[2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate
CID 16913108
methyl 2-[2-[2-(4-methylsulfanylphenyl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 42525097
methyl 2-(6-methylsulfanyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate
CID 40892505
methyl 2-(2-acetylsulfanylacetyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 3426440
S-[2-[[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate
CID 3244663
methyl 2-[6-chloro-2-[2-(4-chlorophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16912314
ethyl 2-[2-[4-(4-methoxyphenyl)sulfanylbutanoylimino]-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate
CID 41086683
methyl 2-[6-ethoxy-2-[2-(4-ethylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41126693
methyl 2-[5,6-dimethyl-2-(2-phenylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40697712

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-acetylsulfanylacetyl)imino-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(2-acetylsulfanylacetyl)imino-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate (CID 16949396) is methyl 2-[2-(2-acetylsulfanylacetyl)imino-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(2-acetylsulfanylacetyl)imino-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(2-acetylsulfanylacetyl)imino-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)CSC(C)=O)sc2cc(SC)ccc21.
What is the InChIKey of methyl 2-[2-(2-acetylsulfanylacetyl)imino-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is PJBLJWWXJORBES-NXVVXOECSA-N. The full InChI is InChI=1S/C15H16N2O4S3/c1-9(18)23-8-13(19)16-15-17(7-14(20)21-2)11-5-4-10(22-3)6-12(11)24-15/h4-6H,7-8H2,1-3H3/b16-15-.
What are the key properties of methyl 2-[2-(2-acetylsulfanylacetyl)imino-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(2-acetylsulfanylacetyl)imino-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 384.50 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-acetylsulfanylacetyl)imino-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16949396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).