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

C14H14N2O4S2 — CID 3485668

IUPACmethyl 2-[2-(2-acetylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)CSC(C)=O)sc2ccccc21
InChIInChI=1S/C14H14N2O4S2/c1-9(17)21-8-12(18)15-14-16(7-13(19)20-2)10-5-3-4-6-11(10)22-14/h3-6H,7-8H2,1-2H3/b15-14-
InChIKeyYKYWCSWLMRKCSY-PFONDFGASA-N
MW338.41 g/mol
LogP1.58
Rot. Bonds4

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

methyl 2-[2-(2-acetylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 3485668) has the molecular formula C14H14N2O4S2 and a molecular weight of 338.41 g/mol. Its IUPAC name is methyl 2-[2-(2-acetylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2-acetylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID3485668
Molecular FormulaC14H14N2O4S2
Molecular Weight338.41 g/mol
Exact Mass338.04
IUPAC Namemethyl 2-[2-(2-acetylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)CSC(C)=O)sc2ccccc21
InChIInChI=1S/C14H14N2O4S2/c1-9(17)21-8-12(18)15-14-16(7-13(19)20-2)10-5-3-4-6-11(10)22-14/h3-6H,7-8H2,1-2H3/b15-14-
InChIKeyYKYWCSWLMRKCSY-PFONDFGASA-N
XLogP1.58
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-oxo-2H-pyrimido[2,1-b][1,3]benzothiazole-4-carboxylate
CID 651247
Ethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 768292
(Z)-N-(3-methylbenzo[d]thiazol-2(3H)-ylidene)-2-((2-oxo-2-(pyrrolidin-1-yl)ethyl)thio)acetamide
CID 3238397
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
3-(benzenesulfonyl)-N-[(2E)-3-(2-methoxyethyl)-2,3-dihydro-1,3-benzothiazol-2-ylidene]propanamide
CID 24892236
N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide
CID 656374
ethyl 2-(3,4-dioxo-3,4-dihydro-2H-[1,2,4]triazino[3,4-b][1,3]benzothiazol-2-yl)acetate
CID 2816637
(2-Oxo-benzothiazol-3-yl)-acetic acid methyl ester
CID 648596
S-[2-[(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate
CID 3490356
Ethyl 2-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetate
CID 682464
(Z)-N-(3-methylbenzo[d]thiazol-2(3H)-ylidene)-2-((2-morpholino-2-oxoethyl)thio)acetamide
CID 3237163

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-acetylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(2-acetylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate (CID 3485668) is methyl 2-[2-(2-acetylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(2-acetylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(2-acetylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)CSC(C)=O)sc2ccccc21.
What is the InChIKey of methyl 2-[2-(2-acetylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is YKYWCSWLMRKCSY-PFONDFGASA-N. The full InChI is InChI=1S/C14H14N2O4S2/c1-9(17)21-8-12(18)15-14-16(7-13(19)20-2)10-5-3-4-6-11(10)22-14/h3-6H,7-8H2,1-2H3/b15-14-.
What are the key properties of methyl 2-[2-(2-acetylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(2-acetylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 338.41 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-acetylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 3485668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).