methyl 2-(2-acetylsulfanylacetyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate

C14H14N2O4S2 — CID 3426440

IUPACmethyl 2-(2-acetylsulfanylacetyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)CSC(C)=O)n2C
InChIInChI=1S/C14H14N2O4S2/c1-8(17)21-7-12(18)15-14-16(2)10-5-4-9(13(19)20-3)6-11(10)22-14/h4-6H,7H2,1-3H3/b15-14-
InChIKeyXLDDFOFEVHFGTR-PFONDFGASA-N
MW338.41 g/mol
LogP1.73
Rot. Bonds3

About methyl 2-(2-acetylsulfanylacetyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate

methyl 2-(2-acetylsulfanylacetyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate (PubChem CID 3426440) has the molecular formula C14H14N2O4S2 and a molecular weight of 338.41 g/mol. Its IUPAC name is methyl 2-(2-acetylsulfanylacetyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-acetylsulfanylacetyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate
PubChem CID3426440
Molecular FormulaC14H14N2O4S2
Molecular Weight338.41 g/mol
Exact Mass338.04
IUPAC Namemethyl 2-(2-acetylsulfanylacetyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)CSC(C)=O)n2C
InChIInChI=1S/C14H14N2O4S2/c1-8(17)21-7-12(18)15-14-16(2)10-5-4-9(13(19)20-3)6-11(10)22-14/h4-6H,7H2,1-3H3/b15-14-
InChIKeyXLDDFOFEVHFGTR-PFONDFGASA-N
XLogP1.73
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.73
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-(4-bromobenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 2104961
methyl 2-[4-(dimethylamino)benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 4164140
methyl 2-(4-ethylsulfonylbenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 41005226
S-[2-[[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate
CID 3244663
methyl 2-(4-benzylbenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 4057633
ethyl 2-[10-[(6-ethoxycarbonyl-3-methyl-1,3-benzothiazol-2-ylidene)amino]-10-oxodecanoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 4184469
methyl 2-[2-(2-acetylsulfanylacetyl)imino-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate
CID 16949396
methyl 2-acetylimino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125288
methyl 3-methyl-2-(4-nitrobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 2104955
methyl 4-[(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 5183743
methyl 3-ethyl-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate
CID 42525054
methyl 3-(2-methoxyethyl)-2-(2-phenylacetyl)imino-1,3-benzothiazole-6-carboxylate
CID 3698292

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-acetylsulfanylacetyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-(2-acetylsulfanylacetyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate (CID 3426440) is methyl 2-(2-acetylsulfanylacetyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-(2-acetylsulfanylacetyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-(2-acetylsulfanylacetyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2c(c1)s/c(=N\C(=O)CSC(C)=O)n2C.
What is the InChIKey of methyl 2-(2-acetylsulfanylacetyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate?
The InChIKey is XLDDFOFEVHFGTR-PFONDFGASA-N. The full InChI is InChI=1S/C14H14N2O4S2/c1-8(17)21-7-12(18)15-14-16(2)10-5-4-9(13(19)20-3)6-11(10)22-14/h4-6H,7H2,1-3H3/b15-14-.
What are the key properties of methyl 2-(2-acetylsulfanylacetyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate?
methyl 2-(2-acetylsulfanylacetyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 338.41 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-acetylsulfanylacetyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 3426440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).